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Name	Eletriptan hydrobromide	EINECS	639-688-8
CAS No.	177834-92-3	Density	N/A
PSA	61.55000	LogP	4.83970
Solubility	N/A	Melting Point	169-171 °C
Formula	C₂₂H₂₇BrN₂O₂S	Boiling Point	633.9 °C at 760 mmHg
Molecular Weight	463.439	Flash Point	337.2 °C
Transport Information	N/A	Appearance	Tan solid
Safety	26	Risk Codes	36
Molecular Structure		Hazard Symbols	Xi
Synonyms	1H-Indole,3-[(1-methyl-2-pyrrolidinyl)methyl]-5-[2-(phenylsulfonyl)ethyl]-,monohydrobromide, (R)-;1H-Indole,3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-5-[2-(phenylsulfonyl)ethyl]-,monohydrobromide (9CI);(R)-5-[2-(Benzenesulfonyl)ethyl]-3-[(N-methylpyrrolidin-2-yl)methyl]-1H-indolehydrobromide;1H-Indole,3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-5-[2-(phenylsulfonyl)ethyl]-,hydrobromide (1:1);Relert;Relpax;UK 116044-04;	Article Data	23

Eletriptan hydrobromide Synthetic route

: 143322-58-1
eletriptan

: 177834-92-3
eletriptan hydrobromide

Conditions

Conditions	Yield
With hydrogen bromide In acetone at 20℃; for 0.25h; Product distribution / selectivity;	98.34%
With hydrogen bromide In water; butanone Industry scale;	96.3%
With hydrogen bromide In water; acetone at -45 - 15℃; Product distribution / selectivity;	90%

: 143577-60-0
(R)-5-(2-phenylsulphonylethenyl)-3-(N-methylpyrrolidine-2-yl-methyl)-1H-indole hydrobromide

: 177834-92-3
eletriptan hydrobromide

Conditions

Conditions	Yield
Stage #1: (R)-5-(2-phenylsulphonylethenyl)-3-(N-methylpyrrolidine-2-yl-methyl)-1H-indole hydrobromide With hydrogen; palladium 10% on activated carbon In methanol at 40℃; under 3677.86 Torr; Stage #2: With hydrogen bromide In isopropyl alcohol at 25 - 70℃; for 5h; Product distribution / selectivity;	88.33%

: 273211-28-2
3-(N-methyl-2(R)-pyrrolidinylmethyl)-5-(2-phenylsulphonylethyl)-1H-indole hydrobromide monohydrate

: 177834-92-3
eletriptan hydrobromide

Conditions

Conditions	Yield
In water; acetone at 20℃; for 120h; Product distribution / selectivity;
In ethanol; ethyl acetate at 20 - 80℃; for 17.5h; Product distribution / selectivity;
In water; ethyl acetate at 10 - 80℃; for 3.5h; Product distribution / selectivity;

: 1162655-06-2
3-[[(R)-1-methyl-2-pyrrolidinyl]methyl]-5-[2-(phenyl-sulfonyl)ethyl]indole para-toluenesulfonate

: 177834-92-3
eletriptan hydrobromide

Conditions

Conditions	Yield
Stage #1: 3-[[(R)-1-methyl-2-pyrrolidinyl]methyl]-5-[2-(phenyl-sulfonyl)ethyl]indole para-toluenesulfonate With ammonia In tert-butyl methyl ether; water pH=10.5 - 11.0; Stage #2: With sodium carbonate In tert-butyl methyl ether; water Stage #3: With hydrogen bromide In ipa; acetone pH=6.6 - 7.5; Product distribution / selectivity;
Stage #1: 3-[[(R)-1-methyl-2-pyrrolidinyl]methyl]-5-[2-(phenyl-sulfonyl)ethyl]indole para-toluenesulfonate With ammonia In tert-butyl methyl ether; water pH=10.5 - 11.0; Stage #2: With sodium carbonate In tert-butyl methyl ether; water Stage #3: With hydrogen bromide In ipa pH=6.6 - 7.5; Product distribution / selectivity;

: (R)-5-[2-(phenylsulfonyl)ethyl]-3-[(1-methyl-2-pyrrolidinyl)methyl]-1H-indole hemioxalate

: 177834-92-3
eletriptan hydrobromide

Conditions

Conditions	Yield
With hydrogen bromide In water; isopropyl alcohol at 25 - 30℃; for 2.5 - 3h; pH=6 - 7; Product distribution / selectivity;
With hydrogen bromide In water; ethyl acetate at 25 - 30℃; for 2.5 - 3h; Product distribution / selectivity;
With hydrogen bromide In water; acetone at 25 - 30℃; for 2.5h; pH=6 - 7; Product distribution / selectivity;

: 3-{[(2R)-1-methylpyrrolidin-2-yl] methyl}-5-[(E)-2-(phenylsulfonyl)ethenyl]-1H-indole hydrobromide

: 177834-92-3
eletriptan hydrobromide

Conditions

Conditions	Yield
With hydrogen; 5% Pd(II)/C(eggshell) In methanol; water at 20 - 25℃; under 3800.26 Torr; Product distribution / selectivity;
With hydrogen; 5% Pd(II)/C(eggshell) In water at 20 - 50℃; Product distribution / selectivity; Autoclave;

: 5-bromo-3-(1-methylpyrrolidin-2(R)-ylmethyl)-1H-indole

: 177834-92-3
eletriptan hydrobromide

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1.1: triethylamine / acetonitrile / 25 - 83 °C 2.1: triethylamine / palladium diacetate; tris-(o-tolyl)phosphine / acetonitrile / 25 - 35 °C 2.2: 25 - 83 °C 3.1: potassium carbonate; methanol / 25 - 35 °C 3.2: 25 - 30 °C 4.1: hydrogen / 5% Pd(II)/C(eggshell) / water; acetone / 25 - 35 °C / Inert atmosphere 5.1: sodium hydroxide / ethyl acetate; water / 0.33 h / 25 - 30 °C / pH 7 - 10 5.2: 10.5 h / 20 - 25 °C View Scheme
Multi-step reaction with 4 steps 1.1: triethylamine / acetonitrile / 25 - 83 °C 2.1: triethylamine / palladium diacetate; tris-(o-tolyl)phosphine / acetonitrile / 25 - 35 °C 2.2: 25 - 83 °C 3.1: potassium carbonate; methanol / 25 - 35 °C 3.2: 25 - 35 °C / Inert atmosphere 4.1: sodium hydroxide / ethyl acetate; water / 0.33 h / 25 - 30 °C / pH 7 - 10 4.2: 10.5 h / 20 - 25 °C View Scheme

Yield

Multi-step reaction with 5 steps
1.1: triethylamine / acetonitrile / 25 - 83 °C
2.1: triethylamine / palladium diacetate; tris-(o-tolyl)phosphine / acetonitrile / 25 - 35 °C
2.2: 25 - 83 °C
3.1: potassium carbonate; methanol / 25 - 35 °C
3.2: 25 - 30 °C
4.1: hydrogen / 5% Pd(II)/C(eggshell) / water; acetone / 25 - 35 °C / Inert atmosphere
5.1: sodium hydroxide / ethyl acetate; water / 0.33 h / 25 - 30 °C / pH 7 - 10
5.2: 10.5 h / 20 - 25 °C
View Scheme

Multi-step reaction with 4 steps
1.1: triethylamine / acetonitrile / 25 - 83 °C
2.1: triethylamine / palladium diacetate; tris-(o-tolyl)phosphine / acetonitrile / 25 - 35 °C
2.2: 25 - 83 °C
3.1: potassium carbonate; methanol / 25 - 35 °C
3.2: 25 - 35 °C / Inert atmosphere
4.1: sodium hydroxide / ethyl acetate; water / 0.33 h / 25 - 30 °C / pH 7 - 10
4.2: 10.5 h / 20 - 25 °C
View Scheme

: 180637-88-1
(R)-1-acetyl-5-[2-(phenylsulfonyl)ethyenyl]-3-(N-methylpyrrolidin-2-ylmethyl)-1H-indole

: 177834-92-3
eletriptan hydrobromide

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: potassium carbonate; methanol / 25 - 35 °C 1.2: 25 - 30 °C 2.1: hydrogen / 5% Pd(II)/C(eggshell) / water; acetone / 25 - 35 °C / Inert atmosphere 3.1: sodium hydroxide / ethyl acetate; water / 0.33 h / 25 - 30 °C / pH 7 - 10 3.2: 10.5 h / 20 - 25 °C View Scheme
Multi-step reaction with 2 steps 1.1: potassium carbonate; methanol / 25 - 35 °C 1.2: 25 - 35 °C / Inert atmosphere 2.1: sodium hydroxide / ethyl acetate; water / 0.33 h / 25 - 30 °C / pH 7 - 10 2.2: 10.5 h / 20 - 25 °C View Scheme
Multi-step reaction with 3 steps 1.1: water; sodium carbonate; methanol / 2 h / 25 - 30 °C 2.1: hydrogen; methanesulfonic acid / 5%-palladium/activated carbon / acetone / 20 °C / 2585.81 Torr 2.2: 0.5 h / 25 - 30 °C 3.1: hydrogen bromide / dichloromethane; water; ethylene glycol / 0.5 h / 5 - 10 °C / Inert atmosphere View Scheme

: C16H19BrN2O

: 177834-92-3
eletriptan hydrobromide

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: triethylamine / palladium diacetate; tris-(o-tolyl)phosphine / acetonitrile / 25 - 35 °C 1.2: 25 - 83 °C 2.1: potassium carbonate; methanol / 25 - 35 °C 2.2: 25 - 30 °C 3.1: hydrogen / 5% Pd(II)/C(eggshell) / water; acetone / 25 - 35 °C / Inert atmosphere 4.1: sodium hydroxide / ethyl acetate; water / 0.33 h / 25 - 30 °C / pH 7 - 10 4.2: 10.5 h / 20 - 25 °C View Scheme
Multi-step reaction with 3 steps 1.1: triethylamine / palladium diacetate; tris-(o-tolyl)phosphine / acetonitrile / 25 - 35 °C 1.2: 25 - 83 °C 2.1: potassium carbonate; methanol / 25 - 35 °C 2.2: 25 - 35 °C / Inert atmosphere 3.1: sodium hydroxide / ethyl acetate; water / 0.33 h / 25 - 30 °C / pH 7 - 10 3.2: 10.5 h / 20 - 25 °C View Scheme

Yield

Multi-step reaction with 4 steps
1.1: triethylamine / palladium diacetate; tris-(o-tolyl)phosphine / acetonitrile / 25 - 35 °C
1.2: 25 - 83 °C
2.1: potassium carbonate; methanol / 25 - 35 °C
2.2: 25 - 30 °C
3.1: hydrogen / 5% Pd(II)/C(eggshell) / water; acetone / 25 - 35 °C / Inert atmosphere
4.1: sodium hydroxide / ethyl acetate; water / 0.33 h / 25 - 30 °C / pH 7 - 10
4.2: 10.5 h / 20 - 25 °C
View Scheme

Multi-step reaction with 3 steps
1.1: triethylamine / palladium diacetate; tris-(o-tolyl)phosphine / acetonitrile / 25 - 35 °C
1.2: 25 - 83 °C
2.1: potassium carbonate; methanol / 25 - 35 °C
2.2: 25 - 35 °C / Inert atmosphere
3.1: sodium hydroxide / ethyl acetate; water / 0.33 h / 25 - 30 °C / pH 7 - 10
3.2: 10.5 h / 20 - 25 °C
View Scheme

: 1261286-61-6
(R)-5-(2-phenylsulphonylethyl)-3-(N-methylpyrrolidine-2-yl-methyl)-1H-indole methanesulphonate

: 177834-92-3
eletriptan hydrobromide

Conditions

Conditions	Yield
Stage #1: (R)-5-(2-phenylsulphonylethyl)-3-(N-methylpyrrolidine-2-yl-methyl)-1H-indole methanesulphonate With sodium hydroxide In water; ethyl acetate at 25 - 30℃; for 0.333333h; pH=7 - 10; Stage #2: With hydrogen bromide In water; acetone at 20 - 25℃; for 10.5h; Product distribution / selectivity;

Eletriptan hydrobromide Chemical Properties

Molecule structure of Eletriptan hydrobromide (CAS NO.177834-92-3):

IUPAC Name: 5-[2-(Benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole hydrobromide
Molecular Weight: 463.43098 g/mol
Molecular Formula: C₂₂H₂₇BrN₂O₂S
Flash Point: 337.2 °C
Enthalpy of Vaporization: 96.44 kJ/mol
Boiling Point: 633.9 °C at 760 mmHg
Vapour Pressure: 1.58E-16 mmHg at 25 °C
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 6
Exact Mass: 462.097661
MonoIsotopic Mass: 462.097661
Topological Polar Surface Area: 53.2
Heavy Atom Count: 28
Canonical SMILES: CN1CCCC1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4.Br
Isomeric SMILES: CN1CCC[C@@H]1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4.Br
InChI: InChI=1S/C22H26N2O2S.BrH/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;1H/t19-;/m1./s1
InChIKey of Eletriptan hydrobromide (CAS NO.177834-92-3): UTINOWOSWSPFLJ-FSRHSHDFSA-N

Eletriptan hydrobromide Specification

Eletriptan hydrobromide (CAS NO.177834-92-3) is also named as Eletriptan ; (R)-3-((1-Methyl-2-pyrrolidinyl)methyl)-5-(2-(phenylsulfonyl)ethyl)-1H-indole monohydrobromide ; 3-(((R)-1-Methyl-2-pyrrolidinyl)methyl)-5-(2-(phenylsulfonyl)ethyl)indole, monohydrobromide ; Relpax ; UK 116044-04 ; UNII-M41W832TA3 ; 1H-Indole, 3-(((2R)-1-methyl-2-yrrolidinyl))methyl)-5-(2-(phenylsulfonyl)ethyl)-, monohydrobromide .

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