1-{2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-5-yl}-2-methylpropan-1-one hydrochloride

• ChemBase ID: 183288
• Molecular Formular: C17H25ClN2O
• Molecular Mass: 308.8462
• Monoisotopic Mass: 308.16554111
• SMILES: N1(C2C(c3c1ccc(c3)C)CN(CC2)C)C(=O)C(C)C.Cl
• Canonical SMILES: CN1CCC2C(C1)c1cc(C)ccc1N2C(=O)C(C)C.Cl
• InChI: InChI=1S/C17H24N2O.ClH/c1-11(2)17(20)19-15-6-5-12(3)9-13(15)14-10-18(4)8-7-16(14)19;/h5-6,9,11,14,16H,7-8,10H2,1-4H3;1H
• InChIKey: WJDWUXJRQCCPFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-5-yl}-2-methylpropan-1-one hydrochloride
• IUPAC Traditional name: 1-{2,8-dimethyl-1H,3H,4H,4aH,9bH-pyrido[4,3-b]indol-5-yl}-2-methylpropan-1-one hydrochloride

Database IDs

• PubChem SID: 164239198
• PubChem CID: 6456174

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.20381403
• LogD (pH = 7.4): 1.5687754
• Log P: 2.4986537
• Molar Refractivity: 82.184 cm^3
• Polarizability: 31.77894 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds