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Name 1-[3-(Benzoyloxy)propyl]-2,3-dihydro-5-[(2R)-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-1H-indole-7-carbonitrile ethanedioate
EINECSN/A
CAS No. 885340-12-5
DensityN/A
PSA158.42000
LogP5.32008
SolubilityN/A
Melting PointN/A
FormulaC₃₂H₃₄F₃N₃O₄^.C₂H₂O₄
Boiling PointN/A
Molecular Weight671.67
Flash PointN/A
Transport InformationN/A
AppearanceN/A
Safety
Risk CodesN/A
Molecular Structure
Hazard SymbolsN/A
SynonymsN/A
Article Data3

1-[3-(Benzoyloxy)propyl]-2,3-dihydro-5-[(2R)-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-1H-indole-7-carbonitrile ethanedioate Synthetic route

: 885340-11-4
2,3-dihydro-1-[3-(benzoyloxy)propyl]-5-[(2R)-2-[[2-[(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-1H-indole-7-carbonitrile

: 144-62-7
oxalic acid

: 885340-12-5
(2R)-3-(7-cyano-5-(2-((2-(2-(2,2,2-trifluoroethoxy)phenoxy)ethyl)amino)propyl)-2,3-dihydro-1H-indol-1-yl)propyl benzoate oxalate

Conditions

Conditions	Yield
In water; isopropyl alcohol Large scale;	85%
In water; isopropyl alcohol

: 239463-85-5
5-[(2R)-2-aminopropyl]-1-[3-(benzoyloxy)propyl]-2,3-dihydro-1H-indol-7-carbonitrile (2R,3R)-2,3-dihydroxybutanedioate salt

: 885340-12-5
(2R)-3-(7-cyano-5-(2-((2-(2-(2,2,2-trifluoroethoxy)phenoxy)ethyl)amino)propyl)-2,3-dihydro-1H-indol-1-yl)propyl benzoate oxalate

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: sodium carbonate / water; ethyl acetate / 2 h / Large scale 2: magnesium sulfate / dichloromethane / Large scale 3: sodium tetrahydroborate; ethanol / Large scale 4: water; isopropyl alcohol / Large scale View Scheme
Multi-step reaction with 2 steps 1.1: sodium hydroxide / dichloromethane; water / 10 °C / pH 11 2.1: sodium carbonate / tert-butyl alcohol / Reflux 2.2: 2 h / 20 °C View Scheme

: 239463-72-0
5-[(2R)-2-aminopropyl]-2,3-dihydro-1-[3-(benzoyloxy)propyl]-1H-indole-7-carbonitrile

: 885340-12-5
(2R)-3-(7-cyano-5-(2-((2-(2-(2,2,2-trifluoroethoxy)phenoxy)ethyl)amino)propyl)-2,3-dihydro-1H-indol-1-yl)propyl benzoate oxalate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: magnesium sulfate / dichloromethane / Large scale 2: sodium tetrahydroborate; ethanol / Large scale 3: water; isopropyl alcohol / Large scale View Scheme

: (2R)-3-(7-cyano-5-(2-(2-(2-(2,2,2-trifluoroethoxy)phenoxy)ethylideneamino)propyl)-2,3-dihydro-1H-indol-1-yl)propyl benzoate

: 885340-12-5
(2R)-3-(7-cyano-5-(2-((2-(2-(2,2,2-trifluoroethoxy)phenoxy)ethyl)amino)propyl)-2,3-dihydro-1H-indol-1-yl)propyl benzoate oxalate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: sodium tetrahydroborate; ethanol / Large scale 2: water; isopropyl alcohol / Large scale View Scheme

: 239463-72-0
5-[(2R)-2-aminopropyl]-2,3-dihydro-1-[3-(benzoyloxy)propyl]-1H-indole-7-carbonitrile

: 144-62-7
oxalic acid

: 160969-03-9
1-(2-methanesulfonyloxyethoxy)-2-(2,2,2-trifluoroethoxy)benzene

: 885340-12-5
(2R)-3-(7-cyano-5-(2-((2-(2-(2,2,2-trifluoroethoxy)phenoxy)ethyl)amino)propyl)-2,3-dihydro-1H-indol-1-yl)propyl benzoate oxalate

Conditions

Conditions	Yield
Stage #1: 5-[(2R)-2-aminopropyl]-2,3-dihydro-1-[3-(benzoyloxy)propyl]-1H-indole-7-carbonitrile; 1-(2-methanesulfonyloxyethoxy)-2-(2,2,2-trifluoroethoxy)benzene With sodium carbonate In tert-butyl alcohol Reflux; Stage #2: oxalic acid In water; isopropyl alcohol at 20℃; for 2h;

: 885340-12-5
(2R)-3-(7-cyano-5-(2-((2-(2-(2,2,2-trifluoroethoxy)phenoxy)ethyl)amino)propyl)-2,3-dihydro-1H-indol-1-yl)propyl benzoate oxalate

: 885340-13-6
1-(3-hydroxypropyl)-5-[(2R)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydro-1H-indole-7-carbonitrile

Conditions

Conditions	Yield
With potassium hydroxide In methanol; water at 20℃; Large scale;	97%
With potassium hydroxide; water In methanol at 20℃;

1-[3-(Benzoyloxy)propyl]-2,3-dihydro-5-[(2R)-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-1H-indole-7-carbonitrile ethanedioate Specification

The 1-[3-(Benzoyloxy)propyl]-2,3-dihydro-5-[(2R)-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-1H-indole-7-carbonitrile ethanedioate, with the CAS registry number 885340-12-5, is also known as 1H-Indole-7-carbonitrile, 1-[3-(benzoyloxy)propyl]-2,3-dihydro-5-[(2R)-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-, ethanedioate (1:1). This chemical's molecular formula is C₃₂H₃₄F₃N₃O₄^.C₂H₂O₄ and molecular weight is 671.67. What's more, its systematic name is 3-{7-Cyano-5-[(2R)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydro-1H-indol-1-yl}propyl benzoate ethanedioate (1:1).

You can still convert the following datas into molecular structure:
(1)SMILES: C[C@H](Cc1cc2c(c(c1)C#N)N(CC2)CCCOC(=O)c3ccccc3)NCCOc4ccccc4OCC(F)(F)F.C(=O)(C(=O)O)O
(2)Std. InChI: InChI=1S/C32H34F3N3O4.C2H2O4/c1-23(37-13-17-40-28-10-5-6-11-29(28)42-22-32(33,34)35)18-24-19-26-12-15-38(30(26)27(20-24)21-36)14-7-16-41-31(39)25-8-3-2-4-9-25;3-1(4)2(5)6/h2-6,8-11,19-20,23,37H,7,12-18,22H2,1H3;(H,3,4)(H,5,6)/t23-;/m1./s1
(3)Std. InChIKey: BAYQIJBUNUHEKS-GNAFDRTKSA-N

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Product Name

1-[3-(Benzoyloxy)propyl]-2,3-dihydro-5-[(2R)-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-1H-indole-7-carbonitrile ethanedioate

1-[3-(Benzoyloxy)propyl]-2,3-dihydro-5-[(2R)-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-1H-indole-7-carbonitrile ethanedioate Synthetic route

1-[3-(Benzoyloxy)propyl]-2,3-dihydro-5-[(2R)-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-1H-indole-7-carbonitrile ethanedioate Specification

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