1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-methylpropan-1-one

• ChemBase ID: 220848
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)C(C)C
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)C(C)C
• InChI: InChI=1S/C16H20N2O2/c1-10(2)16(19)18-7-6-15-13(9-18)12-8-11(20-3)4-5-14(12)17-15/h4-5,8,10,17H,6-7,9H2,1-3H3
• InChIKey: ICJIGVIGSCPBGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-methylpropan-1-one
• IUPAC Traditional name: 1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-methylpropan-1-one

Database IDs

• PubChem SID: 164276758
• PubChem CID: 42506922

CALCULATED PROPERTIES

• Acid pKa: 15.842881
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0573375
• LogD (pH = 7.4): 2.057338
• Log P: 2.057338
• Molar Refractivity: 78.9205 cm^3
• Polarizability: 31.421148 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds