4-[(1S)-1-[[5-(4-fluorophenyl)-1-[(4-pyridin-3-ylphenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid

C36H28FN3O3 — CID 176772858

About 4-[(1S)-1-[[5-(4-fluorophenyl)-1-[(4-pyridin-3-ylphenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[5-(4-fluorophenyl)-1-[(4-pyridin-3-ylphenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176772858) has the molecular formula C36H28FN3O3 and a molecular weight of 569.64 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-(4-fluorophenyl)-1-[(4-pyridin-3-ylphenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[5-(4-fluorophenyl)-1-[(4-pyridin-3-ylphenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 176772858
• Molecular Formula: C36H28FN3O3
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.21
• IUPAC Name: 4-[(1S)-1-[[5-(4-fluorophenyl)-1-[(4-pyridin-3-ylphenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(-c2ccc(F)cc2)cc2ccn(Cc3ccc(-c4cccnc4)cc3)c12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C36H28FN3O3/c1-23(25-8-10-28(11-9-25)36(42)43)39-35(41)33-20-31(27-12-14-32(37)15-13-27)19-29-16-18-40(34(29)33)22-24-4-6-26(7-5-24)30-3-2-17-38-21-30/h2-21,23H,22H2,1H3,(H,39,41)(H,42,43)/t23-/m0/s1
• InChIKey: HPGHFWQJEVTGOL-QHCPKHFHSA-N
• XLogP: 7.75
• TPSA: 84.22 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	569.64
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-(4-fluorophenyl)-1-[(4-pyridin-3-ylphenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[5-(4-fluorophenyl)-1-[(4-pyridin-3-ylphenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid (CID 176772858) is 4-[(1S)-1-[[5-(4-fluorophenyl)-1-[(4-pyridin-3-ylphenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[5-(4-fluorophenyl)-1-[(4-pyridin-3-ylphenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[5-(4-fluorophenyl)-1-[(4-pyridin-3-ylphenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2ccc(F)cc2)cc2ccn(Cc3ccc(-c4cccnc4)cc3)c12)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[5-(4-fluorophenyl)-1-[(4-pyridin-3-ylphenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is HPGHFWQJEVTGOL-QHCPKHFHSA-N. The full InChI is InChI=1S/C36H28FN3O3/c1-23(25-8-10-28(11-9-25)36(42)43)39-35(41)33-20-31(27-12-14-32(37)15-13-27)19-29-16-18-40(34(29)33)22-24-4-6-26(7-5-24)30-3-2-17-38-21-30/h2-21,23H,22H2,1H3,(H,39,41)(H,42,43)/t23-/m0/s1.

What are the key properties of 4-[(1S)-1-[[5-(4-fluorophenyl)-1-[(4-pyridin-3-ylphenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[5-(4-fluorophenyl)-1-[(4-pyridin-3-ylphenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 569.64 g/mol, XLogP of 7.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[5-(4-fluorophenyl)-1-[(4-pyridin-3-ylphenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176772858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).