3-[3-[4-(benzimidazol-1-yl)-2-fluoroanilino]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-oxopropyl]benzoic acid

C32H25FN6O3 — CID 10325481

About 3-[3-[4-(benzimidazol-1-yl)-2-fluoroanilino]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-oxopropyl]benzoic acid

3-[3-[4-(benzimidazol-1-yl)-2-fluoroanilino]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-oxopropyl]benzoic acid (PubChem CID 10325481) has the molecular formula C32H25FN6O3 and a molecular weight of 560.59 g/mol. Its IUPAC name is 3-[3-[4-(benzimidazol-1-yl)-2-fluoroanilino]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-oxopropyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[4-(benzimidazol-1-yl)-2-fluoroanilino]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-oxopropyl]benzoic acid
• PubChem CID: 10325481
• Molecular Formula: C32H25FN6O3
• Molecular Weight: 560.59 g/mol
• Exact Mass: 560.20
• IUPAC Name: 3-[3-[4-(benzimidazol-1-yl)-2-fluoroanilino]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-oxopropyl]benzoic acid
• SMILES: [H]/N=C(\N)c1ccc2[nH]cc(C(Cc3cccc(C(=O)O)c3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1
• InChI: InChI=1S/C32H25FN6O3/c33-25-15-21(39-17-37-28-6-1-2-7-29(28)39)9-11-27(25)38-31(40)23(13-18-4-3-5-20(12-18)32(41)42)24-16-36-26-10-8-19(30(34)35)14-22(24)26/h1-12,14-17,23,36H,13H2,(H3,34,35)(H,38,40)(H,41,42)
• InChIKey: BQYOJZIZDYPTRZ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 149.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.59
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(benzimidazol-1-yl)-2-fluoroanilino]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-oxopropyl]benzoic acid?

The IUPAC name of 3-[3-[4-(benzimidazol-1-yl)-2-fluoroanilino]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-oxopropyl]benzoic acid (CID 10325481) is 3-[3-[4-(benzimidazol-1-yl)-2-fluoroanilino]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-oxopropyl]benzoic acid.

What is the SMILES notation for 3-[3-[4-(benzimidazol-1-yl)-2-fluoroanilino]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-oxopropyl]benzoic acid?

The canonical SMILES for 3-[3-[4-(benzimidazol-1-yl)-2-fluoroanilino]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-oxopropyl]benzoic acid is [H]/N=C(\N)c1ccc2[nH]cc(C(Cc3cccc(C(=O)O)c3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1.

What is the InChIKey of 3-[3-[4-(benzimidazol-1-yl)-2-fluoroanilino]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-oxopropyl]benzoic acid?

The InChIKey is BQYOJZIZDYPTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN6O3/c33-25-15-21(39-17-37-28-6-1-2-7-29(28)39)9-11-27(25)38-31(40)23(13-18-4-3-5-20(12-18)32(41)42)24-16-36-26-10-8-19(30(34)35)14-22(24)26/h1-12,14-17,23,36H,13H2,(H3,34,35)(H,38,40)(H,41,42).

What are the key properties of 3-[3-[4-(benzimidazol-1-yl)-2-fluoroanilino]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-oxopropyl]benzoic acid?

3-[3-[4-(benzimidazol-1-yl)-2-fluoroanilino]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-oxopropyl]benzoic acid has a molecular weight of 560.59 g/mol, XLogP of 5.59, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(benzimidazol-1-yl)-2-fluoroanilino]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-oxopropyl]benzoic acid is sourced from PubChem (CID 10325481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).