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

• ChemBase ID: 186485
• Molecular Formular: C17H25ClN2O
• Molecular Mass: 308.8462
• Monoisotopic Mass: 308.16554111
• SMILES: N1([C@@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)CCC.Cl
• Canonical SMILES: CCCC(=O)N1c2ccc(cc2[C@H]2[C@@H]1CCN(C2)C)C.Cl
• InChI: InChI=1S/C17H24N2O.ClH/c1-4-5-17(20)19-15-7-6-12(2)10-13(15)14-11-18(3)9-8-16(14)19;/h6-7,10,14,16H,4-5,8-9,11H2,1-3H3;1H/t14-,16-;/m0./s1
• InChIKey: BVANOUBTGOBSIJ-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]butan-1-one hydrochloride
• IUPAC Traditional name: 1-[(4aS,9bR)-2,8-dimethyl-1H,3H,4H,4aH,9bH-pyrido[4,3-b]indol-5-yl]butan-1-one hydrochloride

Database IDs

• PubChem SID: 164242395
• PubChem CID: 52993464

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.30247527
• LogD (pH = 7.4): 1.4701023
• Log P: 2.400236
• Molar Refractivity: 82.2105 cm^3
• Polarizability: 31.778965 Å^3
• Polar Surface Area: 23.55 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