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

C31H22ClF3N2O3 — CID 176773014

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

4-[[[1-[(3-chlorophenyl)methyl]-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 176773014) has the molecular formula C31H22ClF3N2O3 and a molecular weight of 562.98 g/mol. Its IUPAC name is 4-[[[1-[(3-chlorophenyl)methyl]-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[1-[(3-chlorophenyl)methyl]-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 176773014
• Molecular Formula: C31H22ClF3N2O3
• Molecular Weight: 562.98 g/mol
• Exact Mass: 562.13
• IUPAC Name: 4-[[[1-[(3-chlorophenyl)methyl]-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(CNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)cc3ccn(Cc4cccc(Cl)c4)c23)cc1
• InChI: InChI=1S/C31H22ClF3N2O3/c32-26-6-1-3-20(13-26)18-37-12-11-23-14-24(22-4-2-5-25(15-22)31(33,34)35)16-27(28(23)37)29(38)36-17-19-7-9-21(10-8-19)30(39)40/h1-16H,17-18H2,(H,36,38)(H,39,40)
• InChIKey: NYJVVHZUNURPIU-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 71.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.98
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(3-chlorophenyl)methyl]-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[1-[(3-chlorophenyl)methyl]-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]methyl]benzoic acid (CID 176773014) is 4-[[[1-[(3-chlorophenyl)methyl]-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[1-[(3-chlorophenyl)methyl]-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[1-[(3-chlorophenyl)methyl]-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)cc3ccn(Cc4cccc(Cl)c4)c23)cc1.

What is the InChIKey of 4-[[[1-[(3-chlorophenyl)methyl]-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]methyl]benzoic acid?

The InChIKey is NYJVVHZUNURPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClF3N2O3/c32-26-6-1-3-20(13-26)18-37-12-11-23-14-24(22-4-2-5-25(15-22)31(33,34)35)16-27(28(23)37)29(38)36-17-19-7-9-21(10-8-19)30(39)40/h1-16H,17-18H2,(H,36,38)(H,39,40).

What are the key properties of 4-[[[1-[(3-chlorophenyl)methyl]-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]methyl]benzoic acid?

4-[[[1-[(3-chlorophenyl)methyl]-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 562.98 g/mol, XLogP of 7.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[1-[(3-chlorophenyl)methyl]-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176773014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).