(12bR)-3,12b-dimethyl-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-4-one

• ChemBase ID: 181400
• Molecular Formular: C17H20N2O
• Molecular Mass: 268.3535
• Monoisotopic Mass: 268.15756327
• SMILES: c12[C@@]3(N(C(=O)C(CC3)C)CCc1c1c([nH]2)cccc1)C
• Canonical SMILES: CC1CC[C@]2(N(C1=O)CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C17H20N2O/c1-11-7-9-17(2)15-13(8-10-19(17)16(11)20)12-5-3-4-6-14(12)18-15/h3-6,11,18H,7-10H2,1-2H3/t11?,17-/m1/s1
• InChIKey: GAETUTRROLCBIE-DFDFJRDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12bR)-3,12b-dimethyl-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-4-one
• IUPAC Traditional name: (12bR)-3,12b-dimethyl-1H,2H,3H,6H,7H,12H-indolo[2,3-a]quinolizin-4-one

Database IDs

• PubChem SID: 164237310
• PubChem CID: 16395195

CALCULATED PROPERTIES

• Acid pKa: 15.2188425
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7550893
• LogD (pH = 7.4): 2.7550902
• Log P: 2.7550902
• Molar Refractivity: 79.5247 cm^3
• Polarizability: 31.882124 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds