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

• ChemBase ID: 187471
• Molecular Formular: C17H23ClN2O
• Molecular Mass: 306.83032
• Monoisotopic Mass: 306.14989105
• SMILES: N1([C@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)C1CC1.Cl
• Canonical SMILES: CN1CC[C@@H]2[C@@H](C1)c1cc(C)ccc1N2C(=O)C1CC1.Cl
• InChI: InChI=1S/C17H22N2O.ClH/c1-11-3-6-15-13(9-11)14-10-18(2)8-7-16(14)19(15)17(20)12-4-5-12;/h3,6,9,12,14,16H,4-5,7-8,10H2,1-2H3;1H/t14-,16+;/m0./s1
• InChIKey: SBRBACJBYQMIBI-KUARMEPBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243381
• PubChem CID: 52993521

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.66750133
• LogD (pH = 7.4): 1.1050899
• Log P: 2.0349276
• Molar Refractivity: 80.3818 cm^3
• Polarizability: 31.045109 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: Trans-Isomer
• Classification: Derivatives & analogs of Natural Compounds