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

• ChemBase ID: 183323
• Molecular Formular: C15H20Cl2N2O
• Molecular Mass: 315.2381
• Monoisotopic Mass: 314.09526863
• SMILES: N1([C@@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)CCl.Cl
• Canonical SMILES: ClCC(=O)N1[C@H]2CCN(C[C@H]2c2c1ccc(c2)C)C.Cl
• InChI: InChI=1S/C15H19ClN2O.ClH/c1-10-3-4-13-11(7-10)12-9-17(2)6-5-14(12)18(13)15(19)8-16;/h3-4,7,12,14H,5-6,8-9H2,1-2H3;1H/t12-,14-;/m0./s1
• InChIKey: PRFOURZUTOEQCZ-KYSPHBLOSA-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-chloroethan-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-chloroethanone hydrochloride

Database IDs

• PubChem SID: 164239233
• PubChem CID: 52993303

CALCULATED PROPERTIES

• Acid pKa: 16.758558
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.9088575
• LogD (pH = 7.4): 0.86378634
• Log P: 1.7924753
• Molar Refractivity: 77.7358 cm^3
• Polarizability: 29.905815 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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