1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(4-methylpiperidin-1-yl)ethan-1-one

• ChemBase ID: 191332
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CN1CCC(CC1)C
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CN1CCC(CC1)C
• InChI: InChI=1S/C20H27N3O2/c1-14-5-8-22(9-6-14)13-20(24)23-10-7-19-17(12-23)16-11-15(25-2)3-4-18(16)21-19/h3-4,11,14,21H,5-10,12-13H2,1-2H3
• InChIKey: JLZUWWIWOAZDKP-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-(4-methylpiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(4-methylpiperidin-1-yl)ethanone

Database IDs

• PubChem SID: 164247242
• PubChem CID: 905608

CALCULATED PROPERTIES

• Acid pKa: 15.842874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7835255
• LogD (pH = 7.4): 0.9905617
• Log P: 1.8426995
• Molar Refractivity: 99.8387 cm^3
• Polarizability: 39.589405 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 isomers~1:2
• Classification: Derivatives & analogs of Natural Compounds