10a-[(E)-2-{3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl}ethenyl]-10,10-dimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase ID: 208712
• Molecular Formular: C31H34N2O3
• Molecular Mass: 482.61326
• Monoisotopic Mass: 482.25694296
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1cc(c(OCc2ccc(cc2)C)cc1)OCC
• Canonical SMILES: CCOc1cc(ccc1OCc1ccc(cc1)C)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C31H34N2O3/c1-5-35-28-20-23(14-15-27(28)36-21-24-12-10-22(2)11-13-24)16-18-31-30(3,4)25-8-6-7-9-26(25)33(31)19-17-29(34)32-31/h6-16,18,20H,5,17,19,21H2,1-4H3,(H,32,34)/b18-16+
• InChIKey: UENZMJZXLYIJLT-FBMGVBCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10a-[(E)-2-{3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl}ethenyl]-10,10-dimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
• IUPAC Traditional name: 10a-[(E)-2-{3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl}ethenyl]-10,10-dimethyl-1H,3H,4H-pyrimido[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164264622
• PubChem CID: 6216645

CALCULATED PROPERTIES

• Acid pKa: 10.944491
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.9982886
• LogD (pH = 7.4): 6.9981804
• Log P: 6.99829
• Molar Refractivity: 145.305 cm^3
• Polarizability: 55.46698 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