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

• ChemBase ID: 187065
• Molecular Formular: C16H23ClN2O2
• Molecular Mass: 310.81902
• Monoisotopic Mass: 310.14480567
• SMILES: N1([C@@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)N1c2ccc(cc2[C@H]2[C@@H]1CCN(C2)C)C.Cl
• InChI: InChI=1S/C16H22N2O2.ClH/c1-4-20-16(19)18-14-6-5-11(2)9-12(14)13-10-17(3)8-7-15(13)18;/h5-6,9,13,15H,4,7-8,10H2,1-3H3;1H/t13-,15-;/m0./s1
• InChIKey: WLPVTYGUOQNEAC-SLHAJLBXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242975
• PubChem CID: 52993498

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.44354534
• LogD (pH = 7.4): 1.3300897
• Log P: 2.2312305
• Molar Refractivity: 79.3548 cm^3
• Polarizability: 30.616146 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Cis-Isomer
• Classification: Derivatives & analogs of Natural Compounds