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

• ChemBase ID: 185018
• Molecular Formular: C24H28N2O
• Molecular Mass: 360.49192
• Monoisotopic Mass: 360.22016353
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1ccc(cc1)C(C)C
• Canonical SMILES: O=C1CCN2C(N1)(/C=C/c1ccc(cc1)C(C)C)C(C)(C)c1c2cccc1
• InChI: InChI=1S/C24H28N2O/c1-17(2)19-11-9-18(10-12-19)13-15-24-23(3,4)20-7-5-6-8-21(20)26(24)16-14-22(27)25-24/h5-13,15,17H,14,16H2,1-4H3,(H,25,27)/b15-13+
• InChIKey: HBZYCUSKQBKGEY-FYWRMAATSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240928
• PubChem CID: 5948805

CALCULATED PROPERTIES

• Acid pKa: 11.430046
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.9639387
• LogD (pH = 7.4): 5.9639034
• Log P: 5.963939
• Molar Refractivity: 112.167 cm^3
• Polarizability: 42.700367 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds