(4aS,9bR)-2,8-dimethyl-5-(4-methylbenzoyl)-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole hydrochloride

• ChemBase ID: 190061
• Molecular Formular: C21H25ClN2O
• Molecular Mass: 356.889
• Monoisotopic Mass: 356.16554111
• SMILES: N1([C@@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)c1ccc(cc1)C.Cl
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1c2ccc(cc2[C@H]2[C@@H]1CCN(C2)C)C.Cl
• InChI: InChI=1S/C21H24N2O.ClH/c1-14-4-7-16(8-5-14)21(24)23-19-9-6-15(2)12-17(19)18-13-22(3)11-10-20(18)23;/h4-9,12,18,20H,10-11,13H2,1-3H3;1H/t18-,20-;/m0./s1
• InChIKey: MQDBASOAXMMUMA-MKSBGGEFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,9bR)-2,8-dimethyl-5-(4-methylbenzoyl)-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole hydrochloride
• IUPAC Traditional name: (4aS,9bR)-2,8-dimethyl-5-(4-methylbenzoyl)-1H,3H,4H,4aH,9bH-pyrido[4,3-b]indole hydrochloride

Database IDs

• PubChem SID: 164245971
• PubChem CID: 52993674

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9314172
• LogD (pH = 7.4): 2.7044988
• Log P: 3.6227274
• Molar Refractivity: 98.6943 cm^3
• Polarizability: 37.605995 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds