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

C32H23ClF4N2O3 — CID 176773224

IUPAC4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2cc(F)cc(C(F)(F)F)c2)cc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C32H23ClF4N2O3/c1-18(20-5-7-21(8-6-20)31(41)42)38-30(40)28-15-23(24-13-25(32(35,36)37)16-27(34)14-24)12-22-9-10-39(29(22)28)17-19-3-2-4-26(33)11-19/h2-16,18H,17H2,1H3,(H,38,40)(H,41,42)/t18-/m0/s1
InChIKeyCGCMYXVTINTNFJ-SFHVURJKSA-N
MW594.99 g/mol
LogP8.36
Rot. Bonds7

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

4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176773224) has the molecular formula C32H23ClF4N2O3 and a molecular weight of 594.99 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID176773224
Molecular FormulaC32H23ClF4N2O3
Molecular Weight594.99 g/mol
Exact Mass594.13
IUPAC Name4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2cc(F)cc(C(F)(F)F)c2)cc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C32H23ClF4N2O3/c1-18(20-5-7-21(8-6-20)31(41)42)38-30(40)28-15-23(24-13-25(32(35,36)37)16-27(34)14-24)12-22-9-10-39(29(22)28)17-19-3-2-4-26(33)11-19/h2-16,18H,17H2,1H3,(H,38,40)(H,41,42)/t18-/m0/s1
InChIKeyCGCMYXVTINTNFJ-SFHVURJKSA-N
XLogP8.36
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.99
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(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
(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
(S)-4-(1-(3-chloro-1-(3-chlorobenzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765675
(S)-4-(1-(1-(3-chlorobenzyl)-3-methyl-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765766
(S)-4-(1-(1-(3-chlorobenzyl)-2-methyl-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765769

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid (CID 176773224) is 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2cc(F)cc(C(F)(F)F)c2)cc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is CGCMYXVTINTNFJ-SFHVURJKSA-N. The full InChI is InChI=1S/C32H23ClF4N2O3/c1-18(20-5-7-21(8-6-20)31(41)42)38-30(40)28-15-23(24-13-25(32(35,36)37)16-27(34)14-24)12-22-9-10-39(29(22)28)17-19-3-2-4-26(33)11-19/h2-16,18H,17H2,1H3,(H,38,40)(H,41,42)/t18-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 594.99 g/mol, XLogP of 8.36, 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-[3-fluoro-5-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176773224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).