2-methyl-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one

• ChemBase ID: 186791
• Molecular Formular: C15H18N2O
• Molecular Mass: 242.31622
• Monoisotopic Mass: 242.14191321
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)C(C)C
• InChI: InChI=1S/C15H18N2O/c1-10(2)15(18)17-8-7-14-12(9-17)11-5-3-4-6-13(11)16-14/h3-6,10,16H,7-9H2,1-2H3
• InChIKey: YAVXCXOFYMZNSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one
• IUPAC Traditional name: 2-methyl-1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one

Database IDs

• PubChem SID: 164242701
• PubChem CID: 933165

CALCULATED PROPERTIES

• Acid pKa: 15.514251
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2150087
• LogD (pH = 7.4): 2.2150092
• Log P: 2.2150092
• Molar Refractivity: 72.4573 cm^3
• Polarizability: 28.929617 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds