1-methyl-2-phenyl-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one

• ChemBase ID: 286241
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: n1(c2c(cc1c1ccccc1)cc[nH]c2=O)C
• Canonical SMILES: Cn1c(cc2c1c(=O)[nH]cc2)c1ccccc1
• InChI: InChI=1S/C14H12N2O/c1-16-12(10-5-3-2-4-6-10)9-11-7-8-15-14(17)13(11)16/h2-9H,1H3,(H,15,17)
• InChIKey: HSKUAZNCNMLDCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-phenyl-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one
• IUPAC Traditional name: 1-methyl-2-phenyl-6H-pyrrolo[2,3-c]pyridin-7-one
• Synonyms: 1-methyl-2-phenyl-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one

Database IDs

• MDL Number: MFCD21602748
• PubChem SID: 180671772
• PubChem CID: 73994832

CALCULATED PROPERTIES

• Acid pKa: 12.582276
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1150174
• LogD (pH = 7.4): 2.115015
• Log P: 2.1150174
• Molar Refractivity: 67.9825 cm^3
• Polarizability: 26.392523 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 2.214

Product Information

• Purity: 95%