1-[(4aS,9bR)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-5-yl]-2-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 197542
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: N1([C@@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)CN1CCCCC1
• Canonical SMILES: CN1CC[C@H]2[C@@H](C1)c1cc(C)ccc1N2C(=O)CN1CCCCC1
• InChI: InChI=1S/C20H29N3O/c1-15-6-7-18-16(12-15)17-13-21(2)11-8-19(17)23(18)20(24)14-22-9-4-3-5-10-22/h6-7,12,17,19H,3-5,8-11,13-14H2,1-2H3/t17-,19-/m0/s1
• InChIKey: WZCDPAZKCMKDCJ-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,9bR)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-5-yl]-2-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(4aS,9bR)-2,8-dimethyl-1H,3H,4H,4aH,9bH-pyrido[4,3-b]indol-5-yl]-2-(piperidin-1-yl)ethanone

Database IDs

• PubChem SID: 164253452
• PubChem CID: 5292000

CALCULATED PROPERTIES

• Acid pKa: 17.519741
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.5992124
• LogD (pH = 7.4): 0.76690316
• Log P: 1.996996
• Molar Refractivity: 98.5536 cm^3
• Polarizability: 38.102478 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds