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

• ChemBase ID: 272882
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: n1(c2c(=O)[nH]ccc2cc1)Cc1ccccc1
• Canonical SMILES: O=c1[nH]ccc2c1n(cc2)Cc1ccccc1
• InChI: InChI=1S/C14H12N2O/c17-14-13-12(6-8-15-14)7-9-16(13)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,17)
• InChIKey: TYUSQBYDXATKFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483204
• PubChem SID: 164328792
• PubChem CID: 52908213

CALCULATED PROPERTIES

• Acid pKa: 12.567744
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.272264
• LogD (pH = 7.4): 2.2722616
• Log P: 2.2722642
• Molar Refractivity: 67.5814 cm^3
• Polarizability: 25.01386 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.635

Product Information

• Purity: 95%