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

• ChemBase ID: 192787
• Molecular Formular: C19H29ClN2O
• Molecular Mass: 336.89936
• Monoisotopic Mass: 336.19684124
• SMILES: N1([C@@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)CCCCC.Cl
• Canonical SMILES: CCCCCC(=O)N1c2ccc(cc2[C@H]2[C@@H]1CCN(C2)C)C.Cl
• InChI: InChI=1S/C19H28N2O.ClH/c1-4-5-6-7-19(22)21-17-9-8-14(2)12-15(17)16-13-20(3)11-10-18(16)21;/h8-9,12,16,18H,4-7,10-11,13H2,1-3H3;1H/t16-,18-;/m0./s1
• InChIKey: RPBNGBHEIOKHTG-AKXYIILFSA-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]hexan-1-one hydrochloride
• IUPAC Traditional name: 1-[(4aS,9bR)-2,8-dimethyl-1H,3H,4H,4aH,9bH-pyrido[4,3-b]indol-5-yl]hexan-1-one hydrochloride

Database IDs

• PubChem SID: 164248697
• PubChem CID: 52993757

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.58666265
• LogD (pH = 7.4): 2.3592403
• Log P: 3.2893734
• Molar Refractivity: 91.4125 cm^3
• Polarizability: 35.46882 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: 2 Diastereomers
• Classification: Derivatives & analogs of Natural Compounds