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

• ChemBase ID: 186683
• Molecular Formular: C20H23ClN2O
• Molecular Mass: 342.86242
• Monoisotopic Mass: 342.14989105
• SMILES: N1([C@@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)c1ccccc1.Cl
• Canonical SMILES: CN1CC[C@H]2[C@@H](C1)c1cc(C)ccc1N2C(=O)c1ccccc1.Cl
• InChI: InChI=1S/C20H22N2O.ClH/c1-14-8-9-18-16(12-14)17-13-21(2)11-10-19(17)22(18)20(23)15-6-4-3-5-7-15;/h3-9,12,17,19H,10-11,13H2,1-2H3;1H/t17-,19-;/m0./s1
• InChIKey: CBYBKWTXVCCTSY-QQTWVUFVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242593
• PubChem CID: 52993473

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.42582357
• LogD (pH = 7.4): 2.199193
• Log P: 3.1093059
• Molar Refractivity: 93.6531 cm^3
• Polarizability: 35.83975 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: Rotamers
• Classification: Derivatives & analogs of Natural Compounds