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

• ChemBase ID: 202574
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C23H26N2O3/c1-22(2)17-7-5-6-8-18(17)25-14-12-21(26)24-23(22,25)13-11-16-9-10-19(27-3)20(15-16)28-4/h5-11,13,15H,12,14H2,1-4H3,(H,24,26)/b13-11+
• InChIKey: WNYHIZKELUNZAH-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258484
• PubChem CID: 5845535

CALCULATED PROPERTIES

• Acid pKa: 10.965252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4035864
• LogD (pH = 7.4): 4.403483
• Log P: 4.403588
• Molar Refractivity: 110.9026 cm^3
• Polarizability: 42.25117 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds