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

• ChemBase ID: 187407
• Molecular Formular: C16H23ClN2O
• Molecular Mass: 294.81962
• Monoisotopic Mass: 294.14989105
• SMILES: N1([C@@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)CC.Cl
• Canonical SMILES: CCC(=O)N1[C@H]2CCN(C[C@H]2c2c1ccc(c2)C)C.Cl
• InChI: InChI=1S/C16H22N2O.ClH/c1-4-16(19)18-14-6-5-11(2)9-12(14)13-10-17(3)8-7-15(13)18;/h5-6,9,13,15H,4,7-8,10H2,1-3H3;1H/t13-,15-;/m0./s1
• InChIKey: RRUWRVZNYBNYSS-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]propan-1-one hydrochloride
• IUPAC Traditional name: 1-[(4aS,9bR)-2,8-dimethyl-1H,3H,4H,4aH,9bH-pyrido[4,3-b]indol-5-yl]propan-1-one hydrochloride

Database IDs

• PubChem SID: 164243317
• PubChem CID: 52993517

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.74706244
• LogD (pH = 7.4): 1.0255142
• Log P: 1.9556674
• Molar Refractivity: 77.6095 cm^3
• Polarizability: 29.934402 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