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

C40H35N2O4P — CID 176771774

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

4-[1-[[5-(3-dimethylphosphorylphenyl)-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 176771774) has the molecular formula C40H35N2O4P and a molecular weight of 638.70 g/mol. Its IUPAC name is 4-[1-[[5-(3-dimethylphosphorylphenyl)-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[[5-(3-dimethylphosphorylphenyl)-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
• PubChem CID: 176771774
• Molecular Formula: C40H35N2O4P
• Molecular Weight: 638.70 g/mol
• Exact Mass: 638.23
• IUPAC Name: 4-[1-[[5-(3-dimethylphosphorylphenyl)-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
• SMILES: CP(C)(=O)c1cccc(-c2cc(C(=O)NC3(c4ccc(C(=O)O)cc4)CC3)c3c(ccn3Cc3ccc(-c4ccccc4)cc3)c2)c1
• InChI: InChI=1S/C40H35N2O4P/c1-47(2,46)35-10-6-9-31(24-35)33-23-32-19-22-42(26-27-11-13-29(14-12-27)28-7-4-3-5-8-28)37(32)36(25-33)38(43)41-40(20-21-40)34-17-15-30(16-18-34)39(44)45/h3-19,22-25H,20-21,26H2,1-2H3,(H,41,43)(H,44,45)
• InChIKey: DCPKVQTZELAOGY-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 88.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.70
LogP ≤ 5	8.39
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-[1-[[5-(3-dimethylphosphorylphenyl)-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid?

The IUPAC name of 4-[1-[[5-(3-dimethylphosphorylphenyl)-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid (CID 176771774) is 4-[1-[[5-(3-dimethylphosphorylphenyl)-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid.

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

The canonical SMILES for 4-[1-[[5-(3-dimethylphosphorylphenyl)-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid is CP(C)(=O)c1cccc(-c2cc(C(=O)NC3(c4ccc(C(=O)O)cc4)CC3)c3c(ccn3Cc3ccc(-c4ccccc4)cc3)c2)c1.

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

The InChIKey is DCPKVQTZELAOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N2O4P/c1-47(2,46)35-10-6-9-31(24-35)33-23-32-19-22-42(26-27-11-13-29(14-12-27)28-7-4-3-5-8-28)37(32)36(25-33)38(43)41-40(20-21-40)34-17-15-30(16-18-34)39(44)45/h3-19,22-25H,20-21,26H2,1-2H3,(H,41,43)(H,44,45).

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

4-[1-[[5-(3-dimethylphosphorylphenyl)-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 638.70 g/mol, XLogP of 8.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[5-(3-dimethylphosphorylphenyl)-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 176771774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).