3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid

C35H34FN5O3 — CID 76579073

About 3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid

3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid (PubChem CID 76579073) has the molecular formula C35H34FN5O3 and a molecular weight of 591.69 g/mol. Its IUPAC name is 3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid
• PubChem CID: 76579073
• Molecular Formula: C35H34FN5O3
• Molecular Weight: 591.69 g/mol
• Exact Mass: 591.26
• IUPAC Name: 3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid
• SMILES: Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC2)nc2ccc(C=CC(=O)O)cc21
• InChI: InChI=1S/C35H34FN5O3/c1-40-28-19-23(10-12-25(28)31(22-6-3-4-7-22)32(40)27-14-11-24(36)20-37-27)33(44)39-35(16-5-17-35)34-38-26-13-8-21(9-15-30(42)43)18-29(26)41(34)2/h8-15,18-20,22H,3-7,16-17H2,1-2H3,(H,39,44)(H,42,43)
• InChIKey: DOHAGISBHBIBLP-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 102.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.69
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid?

The IUPAC name of 3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid (CID 76579073) is 3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid.

What is the SMILES notation for 3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid?

The canonical SMILES for 3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid is Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC2)nc2ccc(C=CC(=O)O)cc21.

What is the InChIKey of 3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid?

The InChIKey is DOHAGISBHBIBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O3/c1-40-28-19-23(10-12-25(28)31(22-6-3-4-7-22)32(40)27-14-11-24(36)20-37-27)33(44)39-35(16-5-17-35)34-38-26-13-8-21(9-15-30(42)43)18-29(26)41(34)2/h8-15,18-20,22H,3-7,16-17H2,1-2H3,(H,39,44)(H,42,43).

What are the key properties of 3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid?

3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid has a molecular weight of 591.69 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 76579073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).