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

C27H25ClN4O — CID 10095615

IUPAC5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-3-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one
SMILESCn1c(=O)n(CCN2CCCC2)c2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc21
InChIInChI=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
InChIKeyKPBVLVXJNVFSKC-UHFFFAOYSA-N
MW456.98 g/mol
LogP4.55
Rot. Bonds4

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 Name5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-3-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one
PubChem CID10095615
Molecular FormulaC27H25ClN4O
Molecular Weight456.98 g/mol
Exact Mass456.17
IUPAC Name5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-3-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one
SMILESCn1c(=O)n(CCN2CCCC2)c2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc21
InChIInChI=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
InChIKeyKPBVLVXJNVFSKC-UHFFFAOYSA-N
XLogP4.55
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).