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

• ChemBase ID: 199269
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CN1CC(CCC1)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CN1CCCC(C1)(C)C
• InChI: InChI=1S/C20H27N3O/c1-20(2)9-5-10-22(14-20)13-19(24)23-11-8-18-16(12-23)15-6-3-4-7-17(15)21-18/h3-4,6-7,21H,5,8-14H2,1-2H3
• InChIKey: FVPVBDZOGPDGGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,3-dimethylpiperidin-1-yl)-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one
• IUPAC Traditional name: 2-(3,3-dimethylpiperidin-1-yl)-1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone

Database IDs

• PubChem SID: 164255179
• PubChem CID: 908036

CALCULATED PROPERTIES

• Acid pKa: 15.514243
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.15842512
• LogD (pH = 7.4): 1.6155208
• Log P: 2.4563253
• Molar Refractivity: 97.6966 cm^3
• Polarizability: 38.94213 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds