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

C38H28F2N2O3 — CID 176773247

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

4-[1-[[5-(3,5-difluorophenyl)-1-[(3-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 176773247) has the molecular formula C38H28F2N2O3 and a molecular weight of 598.65 g/mol. Its IUPAC name is 4-[1-[[5-(3,5-difluorophenyl)-1-[(3-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[[5-(3,5-difluorophenyl)-1-[(3-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
• PubChem CID: 176773247
• Molecular Formula: C38H28F2N2O3
• Molecular Weight: 598.65 g/mol
• Exact Mass: 598.21
• IUPAC Name: 4-[1-[[5-(3,5-difluorophenyl)-1-[(3-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
• SMILES: O=C(O)c1ccc(C2(NC(=O)c3cc(-c4cc(F)cc(F)c4)cc4ccn(Cc5cccc(-c6ccccc6)c5)c34)CC2)cc1
• InChI: InChI=1S/C38H28F2N2O3/c39-32-19-30(20-33(40)22-32)29-18-28-13-16-42(23-24-5-4-8-27(17-24)25-6-2-1-3-7-25)35(28)34(21-29)36(43)41-38(14-15-38)31-11-9-26(10-12-31)37(44)45/h1-13,16-22H,14-15,23H2,(H,41,43)(H,44,45)
• InChIKey: VGKNBQCSAGKYNC-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 71.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.65
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-(3,5-difluorophenyl)-1-[(3-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid?

The IUPAC name of 4-[1-[[5-(3,5-difluorophenyl)-1-[(3-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid (CID 176773247) is 4-[1-[[5-(3,5-difluorophenyl)-1-[(3-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid.

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

The canonical SMILES for 4-[1-[[5-(3,5-difluorophenyl)-1-[(3-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid is O=C(O)c1ccc(C2(NC(=O)c3cc(-c4cc(F)cc(F)c4)cc4ccn(Cc5cccc(-c6ccccc6)c5)c34)CC2)cc1.

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

The InChIKey is VGKNBQCSAGKYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28F2N2O3/c39-32-19-30(20-33(40)22-32)29-18-28-13-16-42(23-24-5-4-8-27(17-24)25-6-2-1-3-7-25)35(28)34(21-29)36(43)41-38(14-15-38)31-11-9-26(10-12-31)37(44)45/h1-13,16-22H,14-15,23H2,(H,41,43)(H,44,45).

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

4-[1-[[5-(3,5-difluorophenyl)-1-[(3-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 598.65 g/mol, XLogP of 8.42, 8 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-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 176773247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).