4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid

C32H24ClF3N2O3 — CID 176771961

IUPAC4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)cc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C32H24ClF3N2O3/c1-19(21-5-7-23(8-6-21)31(40)41)37-30(39)28-17-25(22-9-11-26(12-10-22)32(34,35)36)16-24-13-14-38(29(24)28)18-20-3-2-4-27(33)15-20/h2-17,19H,18H2,1H3,(H,37,39)(H,40,41)/t19-/m0/s1
InChIKeyZMYUAZBFPHSLJY-IBGZPJMESA-N
MW577.00 g/mol
LogP8.22
Rot. Bonds7

About 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176771961) has the molecular formula C32H24ClF3N2O3 and a molecular weight of 577.00 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID176771961
Molecular FormulaC32H24ClF3N2O3
Molecular Weight577.00 g/mol
Exact Mass576.14
IUPAC Name4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)cc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C32H24ClF3N2O3/c1-19(21-5-7-23(8-6-21)31(40)41)37-30(39)28-17-25(22-9-11-26(12-10-22)32(34,35)36)16-24-13-14-38(29(24)28)18-20-3-2-4-27(33)15-20/h2-17,19H,18H2,1H3,(H,37,39)(H,40,41)/t19-/m0/s1
InChIKeyZMYUAZBFPHSLJY-IBGZPJMESA-N
XLogP8.22
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.00
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4'-[(2,3-Dimethyl-5-{[(1s)-1-Phenylpropyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 44543661
(S)-4-(1-(5-chloro-1-(3-chlorobenzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765768
4-(1-(5-chloro-1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)cyclopropyl)benzoic acid
CID 25002382
4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)cyclopropyl)benzoic acid
CID 25003075
4''-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233002
(R)-4'-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074396
(R)-4'-((5-(1-(4-fluorophenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074929
(S)-4-(1-(1-(3-chloro-5-(trifluoromethoxy)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890658
(S)-4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890659
(S)-4-(1-(5-chloro-1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890660
(S)-4-(1-(1-(3-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765671
(S)-4-(1-(1-(3-chlorobenzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765672

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid (CID 176771961) is 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)cc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is ZMYUAZBFPHSLJY-IBGZPJMESA-N. The full InChI is InChI=1S/C32H24ClF3N2O3/c1-19(21-5-7-23(8-6-21)31(40)41)37-30(39)28-17-25(22-9-11-26(12-10-22)32(34,35)36)16-24-13-14-38(29(24)28)18-20-3-2-4-27(33)15-20/h2-17,19H,18H2,1H3,(H,37,39)(H,40,41)/t19-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 577.00 g/mol, XLogP of 8.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176771961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).