10a-[(E)-2-(2-ethoxyphenyl)ethenyl]-8,10,10-trimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase ID: 210292
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C24H28N2O2/c1-5-28-21-9-7-6-8-18(21)12-14-24-23(3,4)19-16-17(2)10-11-20(19)26(24)15-13-22(27)25-24/h6-12,14,16H,5,13,15H2,1-4H3,(H,25,27)/b14-12+
• InChIKey: WBAAOOQJJRSKLO-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10a-[(E)-2-(2-ethoxyphenyl)ethenyl]-8,10,10-trimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
• IUPAC Traditional name: 10a-[(E)-2-(2-ethoxyphenyl)ethenyl]-8,10,10-trimethyl-1H,3H,4H-pyrimido[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164266202
• PubChem CID: 6216827

CALCULATED PROPERTIES

• Acid pKa: 11.223668
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.4314876
• LogD (pH = 7.4): 5.4314303
• Log P: 5.4314885
• Molar Refractivity: 114.2292 cm^3
• Polarizability: 43.35278 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds