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

• ChemBase ID: 187031
• Molecular Formular: C18H27ClN2O
• Molecular Mass: 322.87278
• Monoisotopic Mass: 322.18119117
• SMILES: N1([C@@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)C(C)(C)C.Cl
• Canonical SMILES: CN1CC[C@H]2[C@@H](C1)c1cc(C)ccc1N2C(=O)C(C)(C)C.Cl
• InChI: InChI=1S/C18H26N2O.ClH/c1-12-6-7-15-13(10-12)14-11-19(5)9-8-16(14)20(15)17(21)18(2,3)4;/h6-7,10,14,16H,8-9,11H2,1-5H3;1H/t14-,16-;/m0./s1
• InChIKey: SPKIHEVFUCIJSO-DMLYUBSXSA-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]-2,2-dimethylpropan-1-one hydrochloride
• IUPAC Traditional name: 1-[(4aS,9bR)-2,8-dimethyl-1H,3H,4H,4aH,9bH-pyrido[4,3-b]indol-5-yl]-2,2-dimethylpropan-1-one hydrochloride

Database IDs

• PubChem SID: 164242941
• PubChem CID: 52993496

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.35246283
• LogD (pH = 7.4): 2.1250648
• Log P: 3.054668
• Molar Refractivity: 86.685 cm^3
• Polarizability: 33.62373 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