1-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methoxyphenyl]ethan-1-one

• ChemBase ID: 122748
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: n1(c2cc(C(=O)C)ccc2OC)c(ccc1C)C
• Canonical SMILES: COc1ccc(cc1n1c(C)ccc1C)C(=O)C
• InChI: InChI=1S/C15H17NO2/c1-10-5-6-11(2)16(10)14-9-13(12(3)17)7-8-15(14)18-4/h5-9H,1-4H3
• InChIKey: LNMFGQSKWMTTJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methoxyphenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(2,5-dimethylpyrrol-1-yl)-4-methoxyphenyl]ethanone
• Synonyms: 1-(3-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methoxyphenyl)ethanone

Database IDs

• PubChem SID: 162217101
• PubChem CID: 17571653

CALCULATED PROPERTIES

• Acid pKa: 16.274294
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6466
• LogD (pH = 7.4): 1.6466
• Log P: 1.6466
• Molar Refractivity: 82.9758 cm^3
• Polarizability: 28.103468 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true