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Ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
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Name

Ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate

 EINECS 629-769-6
CAS No. 131707-24-9 Density 1.44 g/cm3
PSA 76.76000 LogP 5.11540
Solubility N/A Melting Point N/A
Formula C19H18BrNO3S Boiling Point 570.6 °C at 760 mmHg
Molecular Weight 420.327 Flash Point 298.9 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 131707-24-9 (Ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate) Hazard Symbols N/A
Synonyms

1-Methyl-2-phenylthiomethyl-3-ethoxycarbonyl-5-hydroxy-6-bromoindole;SI 5;SI 5 (pharmaceutical);

Article Data 9

Ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate Synthetic route

110543-98-1

5-acetoxy-6-bromo-2-bromomethyl-1-methylindole-3-carboxylic acid ethyl ester

108-98-5

thiophenol

131707-24-9

6-bromo-5-hydroxy-1-methyl-2-phenylthiomethylindole-3-carboxylic acid ethyl ester

Conditions
ConditionsYield
With potassium hydroxide In methanol for 3h; Ambient temperature;96.4%
Stage #1: thiophenol With sodium hydroxide In methanol for 2h;
Stage #2: 5-acetoxy-6-bromo-2-bromomethyl-1-methylindole-3-carboxylic acid ethyl ester In methanol for 3h;		90.8%
Stage #1: 5-acetoxy-6-bromo-2-bromomethyl-1-methylindole-3-carboxylic acid ethyl ester; thiophenol With sodium hydroxide In methanol at 15 - 20℃; for 1h;
Stage #2: With acetic acid In methanol; acetone for 1h; Reflux;		88.6%

C14H13Br2NO4

108-98-5

thiophenol

131707-24-9

6-bromo-5-hydroxy-1-methyl-2-phenylthiomethylindole-3-carboxylic acid ethyl ester

Conditions
ConditionsYield
With potassium hydroxide In methanol at 20℃; for 25h;80.2%
131707-25-0

arbidol

131707-24-9

6-bromo-5-hydroxy-1-methyl-2-phenylthiomethylindole-3-carboxylic acid ethyl ester

Conditions
ConditionsYield
With 1H-imidazole In xylene Heating;55%
40945-79-7

1,2-dimethyl-5-acetoxy-1H-indole-3-carboxylic acid ethyl ester

131707-24-9

6-bromo-5-hydroxy-1-methyl-2-phenylthiomethylindole-3-carboxylic acid ethyl ester

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 87 percent / Br2 / CCl4 / 2 h / Heating
2: 96.4 percent / KOH / methanol / 3 h / Ambient temperature
View Scheme
Multi-step reaction with 2 steps
1.1: dibenzoyl peroxide; bromine / chloroform / 3 h / Reflux
2.1: sodium hydroxide / methanol / 2 h
2.2: 3 h
View Scheme
Multi-step reaction with 2 steps
1.1: bromine / tetrachloromethane / 16 h / Reflux; Inert atmosphere
2.1: potassium hydroxide / methanol / 0.25 h / 20 °C / Inert atmosphere
2.2: 3 h / Cooling with ice; Inert atmosphere
View Scheme
Multi-step reaction with 2 steps
1.1: bromine / tetrachloromethane / 16 h / Inert atmosphere; Reflux
2.1: potassium hydroxide / methanol / 0.25 h / 20 °C / Inert atmosphere
2.2: 3 h / Inert atmosphere; Cooling with ice
View Scheme
Multi-step reaction with 2 steps
1.1: [RhCl2(p-cymene)]2; N-Bromosuccinimide / water; N,N-dimethyl acetamide / 24 h / 90 °C / Inert atmosphere
2.1: potassium hydroxide; methanol / 0.25 h / 20 °C
2.2: 4 h / 20 °C
View Scheme

C14H17NO4

131707-24-9

6-bromo-5-hydroxy-1-methyl-2-phenylthiomethylindole-3-carboxylic acid ethyl ester

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: potassium carbonate; palladium diacetate; copper diacetate / N,N-dimethyl-formamide / 3 h / 80 °C
2.1: potassium carbonate / N,N-dimethyl-formamide / 6 h / 100 °C
3.1: dibenzoyl peroxide; bromine / chloroform / 3 h / Reflux
4.1: sodium hydroxide / methanol / 2 h
4.2: 3 h
View Scheme
20862-91-3

ethyl 5-acetyloxy-2-methyl-1H-indole-3-carboxylate

131707-24-9

6-bromo-5-hydroxy-1-methyl-2-phenylthiomethylindole-3-carboxylic acid ethyl ester

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: potassium carbonate / N,N-dimethyl-formamide / 6 h / 100 °C
2.1: dibenzoyl peroxide; bromine / chloroform / 3 h / Reflux
3.1: sodium hydroxide / methanol / 2 h
3.2: 3 h
View Scheme
Multi-step reaction with 3 steps
1.1: sodium hydride / N,N-dimethyl-formamide / 1.5 h / Cooling with ice; Inert atmosphere
2.1: bromine / tetrachloromethane / 16 h / Reflux; Inert atmosphere
3.1: potassium hydroxide / methanol / 0.25 h / 20 °C / Inert atmosphere
3.2: 3 h / Cooling with ice; Inert atmosphere
View Scheme
Multi-step reaction with 3 steps
1.1: sodium hydride / N,N-dimethyl-formamide / 1.5 h / Inert atmosphere; Cooling with ice
2.1: bromine / tetrachloromethane / 16 h / Inert atmosphere; Reflux
3.1: potassium hydroxide / methanol / 0.25 h / 20 °C / Inert atmosphere
3.2: 3 h / Inert atmosphere; Cooling with ice
View Scheme
100-02-7

4-nitro-phenol

131707-24-9

6-bromo-5-hydroxy-1-methyl-2-phenylthiomethylindole-3-carboxylic acid ethyl ester

Conditions
ConditionsYield
Multi-step reaction with 7 steps
1.1: pyridine / acetone / 4 h / 20 °C / Reflux
2.1: iron; ammonium chloride / ethanol; water / 2 h / Reflux
3.1: indium(III) bromide / dichloromethane / 3 h / Reflux
4.1: potassium carbonate; palladium diacetate; copper diacetate / N,N-dimethyl-formamide / 3 h / 80 °C
5.1: potassium carbonate / N,N-dimethyl-formamide / 6 h / 100 °C
6.1: dibenzoyl peroxide; bromine / chloroform / 3 h / Reflux
7.1: sodium hydroxide / methanol / 2 h
7.2: 3 h
View Scheme
830-03-5

4-nitrophenol acetate

131707-24-9

6-bromo-5-hydroxy-1-methyl-2-phenylthiomethylindole-3-carboxylic acid ethyl ester

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1.1: iron; ammonium chloride / ethanol; water / 2 h / Reflux
2.1: indium(III) bromide / dichloromethane / 3 h / Reflux
3.1: potassium carbonate; palladium diacetate; copper diacetate / N,N-dimethyl-formamide / 3 h / 80 °C
4.1: potassium carbonate / N,N-dimethyl-formamide / 6 h / 100 °C
5.1: dibenzoyl peroxide; bromine / chloroform / 3 h / Reflux
6.1: sodium hydroxide / methanol / 2 h
6.2: 3 h
View Scheme
13871-68-6

p-aminophenyl acetate

131707-24-9

6-bromo-5-hydroxy-1-methyl-2-phenylthiomethylindole-3-carboxylic acid ethyl ester

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1.1: indium(III) bromide / dichloromethane / 3 h / Reflux
2.1: potassium carbonate; palladium diacetate; copper diacetate / N,N-dimethyl-formamide / 3 h / 80 °C
3.1: potassium carbonate / N,N-dimethyl-formamide / 6 h / 100 °C
4.1: dibenzoyl peroxide; bromine / chloroform / 3 h / Reflux
5.1: sodium hydroxide / methanol / 2 h
5.2: 3 h
View Scheme
7598-91-6

ethyl 5-hydroxy-2-methylindole-3-carboxylate

131707-24-9

6-bromo-5-hydroxy-1-methyl-2-phenylthiomethylindole-3-carboxylic acid ethyl ester

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: pyridine / 1 h / Inert atmosphere; Reflux
2.1: sodium hydride / N,N-dimethyl-formamide / 1.5 h / Cooling with ice; Inert atmosphere
3.1: bromine / tetrachloromethane / 16 h / Reflux; Inert atmosphere
4.1: potassium hydroxide / methanol / 0.25 h / 20 °C / Inert atmosphere
4.2: 3 h / Cooling with ice; Inert atmosphere
View Scheme
Multi-step reaction with 4 steps
1.1: pyridine / 1 h / Inert atmosphere; Reflux
2.1: sodium hydride / N,N-dimethyl-formamide / 1.5 h / Inert atmosphere; Cooling with ice
3.1: bromine / tetrachloromethane / 16 h / Inert atmosphere; Reflux
4.1: potassium hydroxide / methanol / 0.25 h / 20 °C / Inert atmosphere
4.2: 3 h / Inert atmosphere; Cooling with ice
View Scheme

Ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate Chemical Properties

IUPAC Name: ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
Synonyms of 1H-Indole-3-carboxylicacid, 6-bromo-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-, ethyl ester (CAS NO.131707-24-9): 1-Methyl-2-phenylthiomethyl-3-ethoxycarbonyl-5-hydroxy-6-bromoindole ; SI 5 ; SI 5 (pharmaceutical) ; SI-5
CAS NO: 131707-24-9
Molecular Formula of 1H-Indole-3-carboxylicacid, 6-bromo-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-, ethyl ester (CAS NO.131707-24-9): C19H18BrNO3S
Molecular Weight: 420.3201
Molecular Structure:

H bond acceptors: 4
H bond donors: 1
Freely Rotating Bonds: 7
Polar Surface Area: 65.76 Å2
Index of Refraction: 1.64
Molar Refractivity: 104.5 cm3
Molar Volume: 290 cm3
Surface Tension: 48.6 dyne/cm
Density of 1H-Indole-3-carboxylicacid, 6-bromo-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-, ethyl ester (CAS NO.131707-24-9): 1.44 g/cm3
Flash Point: 298.9 °C
Enthalpy of Vaporization: 88.75 kJ/mol
Boiling Point: 570.6 °C at 760 mmHg
Vapour Pressure: 1.28E-13 mmHg at 25°C

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