1-[2-methyl-1-(4-methylphenyl)-5-naphthalen-2-ylpyrrol-3-yl]ethanone

C24H21NO — CID 132600501

IUPAC1-[2-methyl-1-(4-methylphenyl)-5-naphthalen-2-ylpyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(-c2ccc3ccccc3c2)n(-c2ccc(C)cc2)c1C
InChIInChI=1S/C24H21NO/c1-16-8-12-22(13-9-16)25-17(2)23(18(3)26)15-24(25)21-11-10-19-6-4-5-7-20(19)14-21/h4-15H,1-3H3
InChIKeyPJRNEMDWFIWYCY-UHFFFAOYSA-N
MW339.44 g/mol
LogP6.12
Rot. Bonds3

About 1-[2-methyl-1-(4-methylphenyl)-5-naphthalen-2-ylpyrrol-3-yl]ethanone

1-[2-methyl-1-(4-methylphenyl)-5-naphthalen-2-ylpyrrol-3-yl]ethanone (PubChem CID 132600501) has the molecular formula C24H21NO and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[2-methyl-1-(4-methylphenyl)-5-naphthalen-2-ylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-1-(4-methylphenyl)-5-naphthalen-2-ylpyrrol-3-yl]ethanone
PubChem CID132600501
Molecular FormulaC24H21NO
Molecular Weight339.44 g/mol
Exact Mass339.16
IUPAC Name1-[2-methyl-1-(4-methylphenyl)-5-naphthalen-2-ylpyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(-c2ccc3ccccc3c2)n(-c2ccc(C)cc2)c1C
InChIInChI=1S/C24H21NO/c1-16-8-12-22(13-9-16)25-17(2)23(18(3)26)15-24(25)21-11-10-19-6-4-5-7-20(19)14-21/h4-15H,1-3H3
InChIKeyPJRNEMDWFIWYCY-UHFFFAOYSA-N
XLogP6.12
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.44
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-1-(4-methylphenyl)-5-naphthalen-2-ylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[2-methyl-1-(4-methylphenyl)-5-naphthalen-2-ylpyrrol-3-yl]ethanone (CID 132600501) is 1-[2-methyl-1-(4-methylphenyl)-5-naphthalen-2-ylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-1-(4-methylphenyl)-5-naphthalen-2-ylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[2-methyl-1-(4-methylphenyl)-5-naphthalen-2-ylpyrrol-3-yl]ethanone is CC(=O)c1cc(-c2ccc3ccccc3c2)n(-c2ccc(C)cc2)c1C.
What is the InChIKey of 1-[2-methyl-1-(4-methylphenyl)-5-naphthalen-2-ylpyrrol-3-yl]ethanone?
The InChIKey is PJRNEMDWFIWYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO/c1-16-8-12-22(13-9-16)25-17(2)23(18(3)26)15-24(25)21-11-10-19-6-4-5-7-20(19)14-21/h4-15H,1-3H3.
What are the key properties of 1-[2-methyl-1-(4-methylphenyl)-5-naphthalen-2-ylpyrrol-3-yl]ethanone?
1-[2-methyl-1-(4-methylphenyl)-5-naphthalen-2-ylpyrrol-3-yl]ethanone has a molecular weight of 339.44 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-1-(4-methylphenyl)-5-naphthalen-2-ylpyrrol-3-yl]ethanone is sourced from PubChem (CID 132600501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).