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

• ChemBase ID: 208679
• Molecular Formular: C31H34N2O3
• Molecular Mass: 482.61326
• Monoisotopic Mass: 482.25694296
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1cc(c(OCc2ccccc2)cc1)OCC
• Canonical SMILES: CCOc1cc(ccc1OCc1ccccc1)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C31H34N2O3/c1-5-35-28-20-23(12-14-27(28)36-21-24-9-7-6-8-10-24)15-17-31-30(3,4)25-19-22(2)11-13-26(25)33(31)18-16-29(34)32-31/h6-15,17,19-20H,5,16,18,21H2,1-4H3,(H,32,34)/b17-15+
• InChIKey: JLQZVGCINVAEPY-BMRADRMJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264589
• PubChem CID: 6216636

CALCULATED PROPERTIES

• Acid pKa: 10.988366
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.9982886
• LogD (pH = 7.4): 6.998191
• Log P: 6.99829
• Molar Refractivity: 145.305 cm^3
• Polarizability: 55.466255 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds