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

• ChemBase ID: 187083
• Molecular Formular: C19H27ClN2O
• Molecular Mass: 334.88348
• Monoisotopic Mass: 334.18119117
• SMILES: N1([C@@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)C1CCCC1.Cl
• Canonical SMILES: CN1CC[C@H]2[C@@H](C1)c1cc(C)ccc1N2C(=O)C1CCCC1.Cl
• InChI: InChI=1S/C19H26N2O.ClH/c1-13-7-8-17-15(11-13)16-12-20(2)10-9-18(16)21(17)19(22)14-5-3-4-6-14;/h7-8,11,14,16,18H,3-6,9-10,12H2,1-2H3;1H/t16-,18-;/m0./s1
• InChIKey: XPYSKLPXDIGRKN-AKXYIILFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242993
• PubChem CID: 52993501

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.22163591
• LogD (pH = 7.4): 1.9942273
• Log P: 2.924065
• Molar Refractivity: 89.5838 cm^3
• Polarizability: 34.73378 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