2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxo-N-pyridin-3-ylacetamide

C20H18ClN3O2 — CID 53244593

IUPAC2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxo-N-pyridin-3-ylacetamide
SMILESCc1cc(C(=O)C(=O)Nc2cccnc2)c(C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O2/c1-13-10-18(19(25)20(26)23-17-4-3-9-22-11-17)14(2)24(13)12-15-5-7-16(21)8-6-15/h3-11H,12H2,1-2H3,(H,23,26)
InChIKeyHUSNFKHMIWGKTA-UHFFFAOYSA-N
MW367.84 g/mol
LogP4.02
Rot. Bonds5

About 2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxo-N-pyridin-3-ylacetamide

2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxo-N-pyridin-3-ylacetamide (PubChem CID 53244593) has the molecular formula C20H18ClN3O2 and a molecular weight of 367.84 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxo-N-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxo-N-pyridin-3-ylacetamide
PubChem CID53244593
Molecular FormulaC20H18ClN3O2
Molecular Weight367.84 g/mol
Exact Mass367.11
IUPAC Name2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxo-N-pyridin-3-ylacetamide
SMILESCc1cc(C(=O)C(=O)Nc2cccnc2)c(C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O2/c1-13-10-18(19(25)20(26)23-17-4-3-9-22-11-17)14(2)24(13)12-15-5-7-16(21)8-6-15/h3-11H,12H2,1-2H3,(H,23,26)
InChIKeyHUSNFKHMIWGKTA-UHFFFAOYSA-N
XLogP4.02
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxo-N-pyridin-3-ylacetamide?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxo-N-pyridin-3-ylacetamide (CID 53244593) is 2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxo-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxo-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxo-N-pyridin-3-ylacetamide is Cc1cc(C(=O)C(=O)Nc2cccnc2)c(C)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxo-N-pyridin-3-ylacetamide?
The InChIKey is HUSNFKHMIWGKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2/c1-13-10-18(19(25)20(26)23-17-4-3-9-22-11-17)14(2)24(13)12-15-5-7-16(21)8-6-15/h3-11H,12H2,1-2H3,(H,23,26).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxo-N-pyridin-3-ylacetamide?
2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxo-N-pyridin-3-ylacetamide has a molecular weight of 367.84 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxo-N-pyridin-3-ylacetamide is sourced from PubChem (CID 53244593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).