4-[1-[[5-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid

C33H23F5N2O3 — CID 175932810

IUPAC4-[1-[[5-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)c3cc(-c4cc(F)cc(F)c4)cc4ccn(Cc5cccc(C(F)(F)F)c5)c34)CC2)cc1
InChIInChI=1S/C33H23F5N2O3/c34-26-14-23(15-27(35)17-26)22-13-21-8-11-40(18-19-2-1-3-25(12-19)33(36,37)38)29(21)28(16-22)30(41)39-32(9-10-32)24-6-4-20(5-7-24)31(42)43/h1-8,11-17H,9-10,18H2,(H,39,41)(H,42,43)
InChIKeyXOTJHGRXRKMSEG-UHFFFAOYSA-N
MW590.55 g/mol
LogP7.77
Rot. Bonds7

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

4-[1-[[5-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 175932810) has the molecular formula C33H23F5N2O3 and a molecular weight of 590.55 g/mol. Its IUPAC name is 4-[1-[[5-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[5-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
PubChem CID175932810
Molecular FormulaC33H23F5N2O3
Molecular Weight590.55 g/mol
Exact Mass590.16
IUPAC Name4-[1-[[5-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)c3cc(-c4cc(F)cc(F)c4)cc4ccn(Cc5cccc(C(F)(F)F)c5)c34)CC2)cc1
InChIInChI=1S/C33H23F5N2O3/c34-26-14-23(15-27(35)17-26)22-13-21-8-11-40(18-19-2-1-3-25(12-19)33(36,37)38)29(21)28(16-22)30(41)39-32(9-10-32)24-6-4-20(5-7-24)31(42)43/h1-8,11-17H,9-10,18H2,(H,39,41)(H,42,43)
InChIKeyXOTJHGRXRKMSEG-UHFFFAOYSA-N
XLogP7.77
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.55
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[1-[[5-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-[[5-(3,5-difluorophenyl)-1-[(3-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176773247
N-ethylethanamine;4-[1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 25003432
4-[1-[[1-(quinolin-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176773076
4-[1-[[1-[(3-chlorophenyl)methyl]-5-pyridin-3-ylindole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176772247
4-[1-[[5-(3-dimethylphosphorylphenyl)-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771774
4-[1-[[5-(4-methylpiperazin-1-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771760
4-[1-[[5-(3-methylsulfonylphenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771456
4-[1-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176772030
4-[[[1-[(3-chlorophenyl)methyl]-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176773014
4-[1-[[5-(3-methylsulfonylphenyl)-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771638
[4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]phenyl] formate
CID 88552390
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-[1-[[5-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[5-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid (CID 175932810) is 4-[1-[[5-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[5-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[5-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid is O=C(O)c1ccc(C2(NC(=O)c3cc(-c4cc(F)cc(F)c4)cc4ccn(Cc5cccc(C(F)(F)F)c5)c34)CC2)cc1.
What is the InChIKey of 4-[1-[[5-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is XOTJHGRXRKMSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F5N2O3/c34-26-14-23(15-27(35)17-26)22-13-21-8-11-40(18-19-2-1-3-25(12-19)33(36,37)38)29(21)28(16-22)30(41)39-32(9-10-32)24-6-4-20(5-7-24)31(42)43/h1-8,11-17H,9-10,18H2,(H,39,41)(H,42,43).
What are the key properties of 4-[1-[[5-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid?
4-[1-[[5-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 590.55 g/mol, XLogP of 7.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 175932810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).