5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-3-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one

C27H25ClN4O — CID 10095615

About 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-3-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one

5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-3-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one (PubChem CID 10095615) has the molecular formula C27H25ClN4O and a molecular weight of 456.98 g/mol. Its IUPAC name is 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-3-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one.

Molecular Properties

• Compound Name: 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-3-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one
• PubChem CID: 10095615
• Molecular Formula: C27H25ClN4O
• Molecular Weight: 456.98 g/mol
• Exact Mass: 456.17
• IUPAC Name: 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-3-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one
• SMILES: Cn1c(=O)n(CCN2CCCC2)c2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc21
• InChI: InChI=1S/C27H25ClN4O/c1-30-26-18-20(5-13-25(26)32(27(30)33)17-16-31-14-2-3-15-31)4-11-24-12-8-22(19-29-24)21-6-9-23(28)10-7-21/h5-10,12-13,18-19H,2-3,14-17H2,1H3
• InChIKey: KPBVLVXJNVFSKC-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 43.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.98
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-3-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one?

The IUPAC name of 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-3-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one (CID 10095615) is 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-3-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one.

What is the SMILES notation for 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-3-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one?

The canonical SMILES for 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-3-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one is Cn1c(=O)n(CCN2CCCC2)c2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc21.

What is the InChIKey of 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-3-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one?

The InChIKey is KPBVLVXJNVFSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O/c1-30-26-18-20(5-13-25(26)32(27(30)33)17-16-31-14-2-3-15-31)4-11-24-12-8-22(19-29-24)21-6-9-23(28)10-7-21/h5-10,12-13,18-19H,2-3,14-17H2,1H3.

What are the key properties of 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-3-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one?

5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-3-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one has a molecular weight of 456.98 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-3-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one is sourced from PubChem (CID 10095615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).