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

C33H28F3N2O4P — CID 176772063

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

4-[[[5-(3-dimethylphosphorylphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 176772063) has the molecular formula C33H28F3N2O4P and a molecular weight of 604.57 g/mol. Its IUPAC name is 4-[[[5-(3-dimethylphosphorylphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[5-(3-dimethylphosphorylphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 176772063
• Molecular Formula: C33H28F3N2O4P
• Molecular Weight: 604.57 g/mol
• Exact Mass: 604.17
• IUPAC Name: 4-[[[5-(3-dimethylphosphorylphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]methyl]benzoic acid
• SMILES: CP(C)(=O)c1cccc(-c2cc(C(=O)NCc3ccc(C(=O)O)cc3)c3c(ccn3Cc3ccc(C(F)(F)F)cc3)c2)c1
• InChI: InChI=1S/C33H28F3N2O4P/c1-43(2,42)28-5-3-4-24(17-28)26-16-25-14-15-38(20-22-8-12-27(13-9-22)33(34,35)36)30(25)29(18-26)31(39)37-19-21-6-10-23(11-7-21)32(40)41/h3-18H,19-20H2,1-2H3,(H,37,39)(H,40,41)
• InChIKey: AQCJVIBQOUKSQY-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 88.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.57
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[[5-(3-dimethylphosphorylphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]methyl]benzoic acid (CID 176772063) is 4-[[[5-(3-dimethylphosphorylphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]methyl]benzoic acid.

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

The canonical SMILES for 4-[[[5-(3-dimethylphosphorylphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]methyl]benzoic acid is CP(C)(=O)c1cccc(-c2cc(C(=O)NCc3ccc(C(=O)O)cc3)c3c(ccn3Cc3ccc(C(F)(F)F)cc3)c2)c1.

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

The InChIKey is AQCJVIBQOUKSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N2O4P/c1-43(2,42)28-5-3-4-24(17-28)26-16-25-14-15-38(20-22-8-12-27(13-9-22)33(34,35)36)30(25)29(18-26)31(39)37-19-21-6-10-23(11-7-21)32(40)41/h3-18H,19-20H2,1-2H3,(H,37,39)(H,40,41).

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

4-[[[5-(3-dimethylphosphorylphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 604.57 g/mol, XLogP of 7.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-(3-dimethylphosphorylphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176772063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).