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

• ChemBase ID: 186741
• 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)COC.Cl
• Canonical SMILES: COCC(=O)N1c2ccc(cc2[C@H]2[C@@H]1CCN(C2)C)C.Cl
• InChI: InChI=1S/C16H22N2O2.ClH/c1-11-4-5-14-12(8-11)13-9-17(2)7-6-15(13)18(14)16(19)10-20-3;/h4-5,8,13,15H,6-7,9-10H2,1-3H3;1H/t13-,15-;/m0./s1
• InChIKey: OHUMQCDJWQMKMU-SLHAJLBXSA-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-methoxyethan-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-methoxyethanone hydrochloride

Database IDs

• PubChem SID: 164242651
• PubChem CID: 52993478

CALCULATED PROPERTIES

• Acid pKa: 15.855681
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6190808
• LogD (pH = 7.4): 0.15362154
• Log P: 1.08101
• Molar Refractivity: 79.436 cm^3
• Polarizability: 30.618067 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: Rotamers
• Classification: Derivatives & analogs of Natural Compounds