4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid

C37H27F3N2O3 — CID 175932813

IUPAC4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2cc(F)cc(F)c2)cc2ccn(Cc3ccc(-c4ccc(F)cc4)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C37H27F3N2O3/c1-22(24-6-8-27(9-7-24)37(44)45)41-36(43)34-19-29(30-17-32(39)20-33(40)18-30)16-28-14-15-42(35(28)34)21-23-2-4-25(5-3-23)26-10-12-31(38)13-11-26/h2-20,22H,21H2,1H3,(H,41,43)(H,44,45)/t22-/m0/s1
InChIKeyCWXGGACGKKYUEP-QFIPXVFZSA-N
MW604.63 g/mol
LogP8.63
Rot. Bonds8

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

4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 175932813) has the molecular formula C37H27F3N2O3 and a molecular weight of 604.63 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID175932813
Molecular FormulaC37H27F3N2O3
Molecular Weight604.63 g/mol
Exact Mass604.20
IUPAC Name4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2cc(F)cc(F)c2)cc2ccn(Cc3ccc(-c4ccc(F)cc4)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C37H27F3N2O3/c1-22(24-6-8-27(9-7-24)37(44)45)41-36(43)34-19-29(30-17-32(39)20-33(40)18-30)16-28-14-15-42(35(28)34)21-23-2-4-25(5-3-23)26-10-12-31(38)13-11-26/h2-20,22H,21H2,1H3,(H,41,43)(H,44,45)/t22-/m0/s1
InChIKeyCWXGGACGKKYUEP-QFIPXVFZSA-N
XLogP8.63
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.63
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-5-(3,5-difluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176771428
4-[(1S)-1-[[5-(4-fluorophenyl)-1-[(4-pyridin-3-ylphenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772858
4-[(1S)-1-[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176771595
methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoate
CID 58306581
4-[(1S)-1-[[5-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772051
4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306877
4-[(1S)-1-[[5-(3-methylsulfonylphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176773182
4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[(1R)-1-naphthalen-2-ylethyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176771185
4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176773116
4-[(1S)-1-[[6-(3,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175932797
4-[(1S)-1-[[1-[(6-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772170
4-[[[5-(3,5-difluorophenyl)-1-[(6-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176772490

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid (CID 175932813) is 4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2cc(F)cc(F)c2)cc2ccn(Cc3ccc(-c4ccc(F)cc4)cc3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is CWXGGACGKKYUEP-QFIPXVFZSA-N. The full InChI is InChI=1S/C37H27F3N2O3/c1-22(24-6-8-27(9-7-24)37(44)45)41-36(43)34-19-29(30-17-32(39)20-33(40)18-30)16-28-14-15-42(35(28)34)21-23-2-4-25(5-3-23)26-10-12-31(38)13-11-26/h2-20,22H,21H2,1H3,(H,41,43)(H,44,45)/t22-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 604.63 g/mol, XLogP of 8.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 175932813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).