10,10-dimethyl-10a-[(E)-2-(quinolin-6-yl)ethenyl]-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase ID: 202907
• Molecular Formular: C24H23N3O
• Molecular Mass: 369.45892
• Monoisotopic Mass: 369.18411237
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1cc2c(nccc2)cc1
• Canonical SMILES: O=C1CCN2C(N1)(/C=C/c1ccc3c(c1)cccn3)C(C)(C)c1c2cccc1
• InChI: InChI=1S/C24H23N3O/c1-23(2)19-7-3-4-8-21(19)27-15-12-22(28)26-24(23,27)13-11-17-9-10-20-18(16-17)6-5-14-25-20/h3-11,13-14,16H,12,15H2,1-2H3,(H,26,28)/b13-11+
• InChIKey: YMHSMJWKJFOGIK-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,10-dimethyl-10a-[(E)-2-(quinolin-6-yl)ethenyl]-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
• IUPAC Traditional name: 10,10-dimethyl-10a-[(E)-2-(quinolin-6-yl)ethenyl]-1H,3H,4H-pyrimido[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164258817
• PubChem CID: 5934600

CALCULATED PROPERTIES

• Acid pKa: 11.197861
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8372006
• LogD (pH = 7.4): 4.8760023
• Log P: 4.876585
• Molar Refractivity: 111.8975 cm^3
• Polarizability: 43.89248 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds