1-[(4aS,9bR)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-5-yl]octan-1-one hydrochloride

• ChemBase ID: 186499
• Molecular Formular: C21H33ClN2O
• Molecular Mass: 364.95252
• Monoisotopic Mass: 364.22814137
• SMILES: N1([C@@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)CCCCCCC.Cl
• Canonical SMILES: CCCCCCCC(=O)N1c2ccc(cc2[C@H]2[C@@H]1CCN(C2)C)C.Cl
• InChI: InChI=1S/C21H32N2O.ClH/c1-4-5-6-7-8-9-21(24)23-19-11-10-16(2)14-17(19)18-15-22(3)13-12-20(18)23;/h10-11,14,18,20H,4-9,12-13,15H2,1-3H3;1H/t18-,20-;/m0./s1
• InChIKey: RJKWEZRNEQYQJD-MKSBGGEFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242409
• PubChem CID: 52993465

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4758
• LogD (pH = 7.4): 3.2483776
• Log P: 4.1785107
• Molar Refractivity: 100.6145 cm^3
• Polarizability: 39.159424 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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