2-benzyl-9-methyl-1H,2H,3H-pyrrolo[3,4-b]quinolin-1-one

• ChemBase ID: 253817
• Molecular Formular: C19H16N2O
• Molecular Mass: 288.34314
• Monoisotopic Mass: 288.12626314
• SMILES: c12C(=O)N(Cc1nc1c(c2C)cccc1)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)Cc2c1c(C)c1c(n2)cccc1
• InChI: InChI=1S/C19H16N2O/c1-13-15-9-5-6-10-16(15)20-17-12-21(19(22)18(13)17)11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3
• InChIKey: WKRTVONHHXJBQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-9-methyl-1H,2H,3H-pyrrolo[3,4-b]quinolin-1-one
• IUPAC Traditional name: 2-benzyl-9-methyl-3H-pyrrolo[3,4-b]quinolin-1-one
• Synonyms: 2-benzyl-9-methyl-2,3-dihydro-1H-pyrrolo[3,4-b]quinolin-1-one

Database IDs

• MDL Number: MFCD09396705
• PubChem SID: 164309727
• PubChem CID: 17480851

CALCULATED PROPERTIES

• Acid pKa: 14.116457
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4976773
• LogD (pH = 7.4): 3.4994638
• Log P: 3.4994867
• Molar Refractivity: 86.5373 cm^3
• Polarizability: 34.13604 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.473

Product Information

• Purity: 95%