3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(1,3-thiazol-2-yl)indole-6-carboxamide

C34H35N5O2S — CID 88976468

About 3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(1,3-thiazol-2-yl)indole-6-carboxamide

3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(1,3-thiazol-2-yl)indole-6-carboxamide (PubChem CID 88976468) has the molecular formula C34H35N5O2S and a molecular weight of 577.75 g/mol. Its IUPAC name is 3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(1,3-thiazol-2-yl)indole-6-carboxamide.

Molecular Properties

• Compound Name: 3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(1,3-thiazol-2-yl)indole-6-carboxamide
• PubChem CID: 88976468
• Molecular Formula: C34H35N5O2S
• Molecular Weight: 577.75 g/mol
• Exact Mass: 577.25
• IUPAC Name: 3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(1,3-thiazol-2-yl)indole-6-carboxamide
• SMILES: CC(=O)/C=C/c1ccc2c(c1)nc(C1(NC(=O)c3ccc4c(C5CCCC5)c(-c5nccs5)n(C)c4c3)CCC1)n2C
• InChI: InChI=1S/C34H35N5O2S/c1-21(40)9-10-22-11-14-27-26(19-22)36-33(39(27)3)34(15-6-16-34)37-31(41)24-12-13-25-28(20-24)38(2)30(32-35-17-18-42-32)29(25)23-7-4-5-8-23/h9-14,17-20,23H,4-8,15-16H2,1-3H3,(H,37,41)/b10-9+
• InChIKey: SALNBJRYFMMDQT-MDZDMXLPSA-N
• XLogP: 7.26
• TPSA: 81.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.75
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-cyclopentyl-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(1,3-thiazol-2-yl)indole-6-carboxamide?

The IUPAC name of 3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(1,3-thiazol-2-yl)indole-6-carboxamide (CID 88976468) is 3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(1,3-thiazol-2-yl)indole-6-carboxamide.

What is the SMILES notation for 3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(1,3-thiazol-2-yl)indole-6-carboxamide?

The canonical SMILES for 3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(1,3-thiazol-2-yl)indole-6-carboxamide is CC(=O)/C=C/c1ccc2c(c1)nc(C1(NC(=O)c3ccc4c(C5CCCC5)c(-c5nccs5)n(C)c4c3)CCC1)n2C.

What is the InChIKey of 3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(1,3-thiazol-2-yl)indole-6-carboxamide?

The InChIKey is SALNBJRYFMMDQT-MDZDMXLPSA-N. The full InChI is InChI=1S/C34H35N5O2S/c1-21(40)9-10-22-11-14-27-26(19-22)36-33(39(27)3)34(15-6-16-34)37-31(41)24-12-13-25-28(20-24)38(2)30(32-35-17-18-42-32)29(25)23-7-4-5-8-23/h9-14,17-20,23H,4-8,15-16H2,1-3H3,(H,37,41)/b10-9+.

What are the key properties of 3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(1,3-thiazol-2-yl)indole-6-carboxamide?

3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(1,3-thiazol-2-yl)indole-6-carboxamide has a molecular weight of 577.75 g/mol, XLogP of 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(1,3-thiazol-2-yl)indole-6-carboxamide is sourced from PubChem (CID 88976468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).