9-benzyl-2-phenyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one

• ChemBase ID: 183415
• Molecular Formular: C24H20N2O
• Molecular Mass: 352.4284
• Monoisotopic Mass: 352.15756327
• SMILES: c12n(c3c(c2CCN(C1=O)c1ccccc1)cccc3)Cc1ccccc1
• Canonical SMILES: O=C1N(CCc2c1n(Cc1ccccc1)c1c2cccc1)c1ccccc1
• InChI: InChI=1S/C24H20N2O/c27-24-23-21(15-16-25(24)19-11-5-2-6-12-19)20-13-7-8-14-22(20)26(23)17-18-9-3-1-4-10-18/h1-14H,15-17H2
• InChIKey: ZGOMTAVZEGLEKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-benzyl-2-phenyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one
• IUPAC Traditional name: 9-benzyl-2-phenyl-3H,4H-pyrido[3,4-b]indol-1-one

Database IDs

• PubChem SID: 164239325
• PubChem CID: 1068867

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9359975
• LogD (pH = 7.4): 4.9359975
• Log P: 4.9359975
• Molar Refractivity: 108.4903 cm^3
• Polarizability: 42.556732 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds