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

• ChemBase ID: 208539
• Molecular Formular: C19H18N2O
• Molecular Mass: 290.35902
• Monoisotopic Mass: 290.14191321
• SMILES: c12n(c3c(c1CCN(C2=O)C)cccc3)Cc1ccccc1
• Canonical SMILES: CN1CCc2c(C1=O)n(Cc1ccccc1)c1c2cccc1
• InChI: InChI=1S/C19H18N2O/c1-20-12-11-16-15-9-5-6-10-17(15)21(18(16)19(20)22)13-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3
• InChIKey: OEVLUORQKMJWNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264449
• PubChem CID: 905830

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.278039
• LogD (pH = 7.4): 3.278039
• Log P: 3.278039
• Molar Refractivity: 88.7127 cm^3
• Polarizability: 34.572624 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds