2-chloro-1-{2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-5-yl}ethan-1-one hydrochloride

• ChemBase ID: 76623
• Molecular Formular: C15H20Cl2N2O
• Molecular Mass: 315.2381
• Monoisotopic Mass: 314.09526863
• SMILES: N1(C2C(c3c1ccc(c3)C)CN(CC2)C)C(=O)CCl.Cl
• Canonical SMILES: ClCC(=O)N1C2CCN(CC2c2c1ccc(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
• InChIKey: PRFOURZUTOEQCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-5-yl}ethan-1-one hydrochloride
• IUPAC Traditional name: 2-chloro-1-{2,8-dimethyl-1H,3H,4H,4aH,9bH-pyrido[4,3-b]indol-5-yl}ethanone hydrochloride
• Synonyms: 5-(Chloroacetyl)-2,8-dimethyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole hydrochloride

Database IDs

• MDL Number: MFCD00593955
• PubChem SID: 162041527
• PubChem CID: 44118577

CALCULATED PROPERTIES

• 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
• 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

PROPERTIES

Safety Information

• Storage Warning: Irritant