4-[[[5-(3,5-difluorophenyl)-1-[(6-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid

C33H22F3N3O3 — CID 176772490

IUPAC4-[[[5-(3,5-difluorophenyl)-1-[(6-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(-c3cc(F)cc(F)c3)cc3ccn(Cc4ccc5cc(F)ccc5n4)c23)cc1
InChIInChI=1S/C33H22F3N3O3/c34-25-6-8-30-21(12-25)5-7-28(38-30)18-39-10-9-22-11-23(24-13-26(35)16-27(36)14-24)15-29(31(22)39)32(40)37-17-19-1-3-20(4-2-19)33(41)42/h1-16H,17-18H2,(H,37,40)(H,41,42)
InChIKeyOTMJXVLBKYVKMI-UHFFFAOYSA-N
MW565.55 g/mol
LogP6.95
Rot. Bonds7

About 4-[[[5-(3,5-difluorophenyl)-1-[(6-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid

4-[[[5-(3,5-difluorophenyl)-1-[(6-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 176772490) has the molecular formula C33H22F3N3O3 and a molecular weight of 565.55 g/mol. Its IUPAC name is 4-[[[5-(3,5-difluorophenyl)-1-[(6-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-(3,5-difluorophenyl)-1-[(6-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid
PubChem CID176772490
Molecular FormulaC33H22F3N3O3
Molecular Weight565.55 g/mol
Exact Mass565.16
IUPAC Name4-[[[5-(3,5-difluorophenyl)-1-[(6-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(-c3cc(F)cc(F)c3)cc3ccn(Cc4ccc5cc(F)ccc5n4)c23)cc1
InChIInChI=1S/C33H22F3N3O3/c34-25-6-8-30-21(12-25)5-7-28(38-30)18-39-10-9-22-11-23(24-13-26(35)16-27(36)14-24)15-29(31(22)39)32(40)37-17-19-1-3-20(4-2-19)33(41)42/h1-16H,17-18H2,(H,37,40)(H,41,42)
InChIKeyOTMJXVLBKYVKMI-UHFFFAOYSA-N
XLogP6.95
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.55
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[5-(3,5-difluorophenyl)-1-[(6-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[5-(3-cyano-5-fluorophenyl)-1-[(3-fluoroquinolin-7-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176773040
4-[[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid
CID 176771708
4-[[[3-[(6-fluoronaphthalen-2-yl)methyl]-6-phenylbenzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176771576
4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 175932813
4-[[[1-[(7-fluoronaphthalen-2-yl)methyl]-5-(3-fluorophenyl)indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772308
4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-3-ylindole-7-carbonyl]amino]methyl]benzoic acid
CID 176773199
4-[[[3-[(3-chlorophenyl)methyl]-6-(3,5-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176771640
4-[[[1-[(3-chlorophenyl)methyl]-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176773014
4-[[[5-(3-dimethylphosphorylphenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid
CID 176771923
4-[[[5-(3-dimethylphosphorylphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176772063
4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 175932883
4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-5-(3,5-difluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176771428

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(3,5-difluorophenyl)-1-[(6-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-(3,5-difluorophenyl)-1-[(6-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid (CID 176772490) is 4-[[[5-(3,5-difluorophenyl)-1-[(6-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-(3,5-difluorophenyl)-1-[(6-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-(3,5-difluorophenyl)-1-[(6-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(-c3cc(F)cc(F)c3)cc3ccn(Cc4ccc5cc(F)ccc5n4)c23)cc1.
What is the InChIKey of 4-[[[5-(3,5-difluorophenyl)-1-[(6-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid?
The InChIKey is OTMJXVLBKYVKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F3N3O3/c34-25-6-8-30-21(12-25)5-7-28(38-30)18-39-10-9-22-11-23(24-13-26(35)16-27(36)14-24)15-29(31(22)39)32(40)37-17-19-1-3-20(4-2-19)33(41)42/h1-16H,17-18H2,(H,37,40)(H,41,42).
What are the key properties of 4-[[[5-(3,5-difluorophenyl)-1-[(6-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid?
4-[[[5-(3,5-difluorophenyl)-1-[(6-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 565.55 g/mol, XLogP of 6.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(3,5-difluorophenyl)-1-[(6-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176772490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).