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

C37H34FN5O4 — CID 58111238

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

5-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]furan-2-carboxylic acid (PubChem CID 58111238) has the molecular formula C37H34FN5O4 and a molecular weight of 631.71 g/mol. Its IUPAC name is 5-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]furan-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]furan-2-carboxylic acid
• PubChem CID: 58111238
• Molecular Formula: C37H34FN5O4
• Molecular Weight: 631.71 g/mol
• Exact Mass: 631.26
• IUPAC Name: 5-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]furan-2-carboxylic acid
• SMILES: Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC2)nc2ccc(-c3ccc(C(=O)O)o3)cc21
• InChI: InChI=1S/C37H34FN5O4/c1-42-28-19-23(8-11-25(28)32(21-6-3-4-7-21)33(42)27-13-10-24(38)20-39-27)34(44)41-37(16-5-17-37)36-40-26-12-9-22(18-29(26)43(36)2)30-14-15-31(47-30)35(45)46/h8-15,18-21H,3-7,16-17H2,1-2H3,(H,41,44)(H,45,46)
• InChIKey: OOMSYMDLPRYKGM-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 115.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.71
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]furan-2-carboxylic acid (CID 58111238) is 5-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]furan-2-carboxylic acid.

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

The canonical SMILES for 5-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]furan-2-carboxylic acid is Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC2)nc2ccc(-c3ccc(C(=O)O)o3)cc21.

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

The InChIKey is OOMSYMDLPRYKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34FN5O4/c1-42-28-19-23(8-11-25(28)32(21-6-3-4-7-21)33(42)27-13-10-24(38)20-39-27)34(44)41-37(16-5-17-37)36-40-26-12-9-22(18-29(26)43(36)2)30-14-15-31(47-30)35(45)46/h8-15,18-21H,3-7,16-17H2,1-2H3,(H,41,44)(H,45,46).

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

5-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]furan-2-carboxylic acid has a molecular weight of 631.71 g/mol, XLogP of 7.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]furan-2-carboxylic acid is sourced from PubChem (CID 58111238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).