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

• ChemBase ID: 209339
• Molecular Formular: C25H30N2O
• Molecular Mass: 374.5185
• Monoisotopic Mass: 374.23581359
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)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)c1c2ccc(c1)C
• InChI: InChI=1S/C25H30N2O/c1-17(2)20-9-7-19(8-10-20)12-14-25-24(4,5)21-16-18(3)6-11-22(21)27(25)15-13-23(28)26-25/h6-12,14,16-17H,13,15H2,1-5H3,(H,26,28)/b14-12+
• InChIKey: IJKOSMWGYHBYIX-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,10,10-trimethyl-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]-8,10,10-trimethyl-1H,3H,4H-pyrimido[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164265249
• PubChem CID: 6216729

CALCULATED PROPERTIES

• Acid pKa: 11.46992
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.4773602
• LogD (pH = 7.4): 6.477328
• Log P: 6.4773607
• Molar Refractivity: 117.2082 cm^3
• Polarizability: 44.465736 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