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

• ChemBase ID: 209581
• Molecular Formular: C26H32N2O3
• Molecular Mass: 420.54388
• Monoisotopic Mass: 420.24129289
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1cc(c(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(/C=C/C23NC(=O)CCN2c2c(C3(C)C)cc(cc2)C)ccc1OCC
• InChI: InChI=1S/C26H32N2O3/c1-6-30-22-11-9-19(17-23(22)31-7-2)12-14-26-25(4,5)20-16-18(3)8-10-21(20)28(26)15-13-24(29)27-26/h8-12,14,16-17H,6-7,13,15H2,1-5H3,(H,27,29)/b14-12+
• InChIKey: STBPUGADWSWTMA-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265491
• PubChem CID: 6216754

CALCULATED PROPERTIES

• Acid pKa: 10.979943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.630624
• LogD (pH = 7.4): 5.6305237
• Log P: 5.630625
• Molar Refractivity: 125.441 cm^3
• Polarizability: 47.701485 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds