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

• ChemBase ID: 202369
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/C12NC(=O)CCN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C22H24N2O2/c1-21(2)17-9-5-6-10-18(17)24-15-13-20(25)23-22(21,24)14-12-16-8-4-7-11-19(16)26-3/h4-12,14H,13,15H2,1-3H3,(H,23,25)/b14-12+
• InChIKey: TWFCISJXYNAPMT-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258279
• PubChem CID: 5935424

CALCULATED PROPERTIES

• Acid pKa: 11.137494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.561258
• LogD (pH = 7.4): 4.5611887
• Log P: 4.561259
• Molar Refractivity: 104.4394 cm^3
• Polarizability: 39.743423 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds