4-[[[5-(3-cyano-5-fluorophenyl)-1-[(3-fluoroquinolin-7-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid

C34H22F2N4O3 — CID 176773040

IUPAC4-[[[5-(3-cyano-5-fluorophenyl)-1-[(3-fluoroquinolin-7-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid
SMILESN#Cc1cc(F)cc(-c2cc(C(=O)NCc3ccc(C(=O)O)cc3)c3c(ccn3Cc3ccc4cc(F)cnc4c3)c2)c1
InChIInChI=1S/C34H22F2N4O3/c35-28-10-22(16-37)9-26(14-28)27-12-25-7-8-40(19-21-3-6-24-13-29(36)18-38-31(24)11-21)32(25)30(15-27)33(41)39-17-20-1-4-23(5-2-20)34(42)43/h1-15,18H,17,19H2,(H,39,41)(H,42,43)
InChIKeyYXAVCRKOEJPUJW-UHFFFAOYSA-N
MW572.57 g/mol
LogP6.68
Rot. Bonds7

About 4-[[[5-(3-cyano-5-fluorophenyl)-1-[(3-fluoroquinolin-7-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid

4-[[[5-(3-cyano-5-fluorophenyl)-1-[(3-fluoroquinolin-7-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 176773040) has the molecular formula C34H22F2N4O3 and a molecular weight of 572.57 g/mol. Its IUPAC name is 4-[[[5-(3-cyano-5-fluorophenyl)-1-[(3-fluoroquinolin-7-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-(3-cyano-5-fluorophenyl)-1-[(3-fluoroquinolin-7-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid
PubChem CID176773040
Molecular FormulaC34H22F2N4O3
Molecular Weight572.57 g/mol
Exact Mass572.17
IUPAC Name4-[[[5-(3-cyano-5-fluorophenyl)-1-[(3-fluoroquinolin-7-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid
SMILESN#Cc1cc(F)cc(-c2cc(C(=O)NCc3ccc(C(=O)O)cc3)c3c(ccn3Cc3ccc4cc(F)cnc4c3)c2)c1
InChIInChI=1S/C34H22F2N4O3/c35-28-10-22(16-37)9-26(14-28)27-12-25-7-8-40(19-21-3-6-24-13-29(36)18-38-31(24)11-21)32(25)30(15-27)33(41)39-17-20-1-4-23(5-2-20)34(42)43/h1-15,18H,17,19H2,(H,39,41)(H,42,43)
InChIKeyYXAVCRKOEJPUJW-UHFFFAOYSA-N
XLogP6.68
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.57
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[[5-(3-cyano-5-fluorophenyl)-1-[(3-fluoroquinolin-7-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid
CID 176771708
4-[[[5-(3,5-difluorophenyl)-1-[(6-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176772490
4-[(1S)-1-[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176771595
4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-3-ylindole-7-carbonyl]amino]methyl]benzoic acid
CID 176773199
4-[[[5-(3-dimethylphosphorylphenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid
CID 176771923
4-[[[1-[(3-chlorophenyl)methyl]-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176773014
4-[[[5-(3-dimethylphosphorylphenyl)-1-[(6-phenyl-3-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176772037
4-[[[3-[(6-fluoronaphthalen-2-yl)methyl]-6-phenylbenzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176771576
4-[[[1-[(7-fluoronaphthalen-2-yl)methyl]-5-(3-fluorophenyl)indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772308
4-[[[5-(3-dimethylphosphorylphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176772063
4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 175932813
4-[[[3-[(3-chlorophenyl)methyl]-6-(3,5-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176771640

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(3-cyano-5-fluorophenyl)-1-[(3-fluoroquinolin-7-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-(3-cyano-5-fluorophenyl)-1-[(3-fluoroquinolin-7-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid (CID 176773040) is 4-[[[5-(3-cyano-5-fluorophenyl)-1-[(3-fluoroquinolin-7-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-(3-cyano-5-fluorophenyl)-1-[(3-fluoroquinolin-7-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-(3-cyano-5-fluorophenyl)-1-[(3-fluoroquinolin-7-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid is N#Cc1cc(F)cc(-c2cc(C(=O)NCc3ccc(C(=O)O)cc3)c3c(ccn3Cc3ccc4cc(F)cnc4c3)c2)c1.
What is the InChIKey of 4-[[[5-(3-cyano-5-fluorophenyl)-1-[(3-fluoroquinolin-7-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid?
The InChIKey is YXAVCRKOEJPUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22F2N4O3/c35-28-10-22(16-37)9-26(14-28)27-12-25-7-8-40(19-21-3-6-24-13-29(36)18-38-31(24)11-21)32(25)30(15-27)33(41)39-17-20-1-4-23(5-2-20)34(42)43/h1-15,18H,17,19H2,(H,39,41)(H,42,43).
What are the key properties of 4-[[[5-(3-cyano-5-fluorophenyl)-1-[(3-fluoroquinolin-7-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid?
4-[[[5-(3-cyano-5-fluorophenyl)-1-[(3-fluoroquinolin-7-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 572.57 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(3-cyano-5-fluorophenyl)-1-[(3-fluoroquinolin-7-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176773040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).