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

• ChemBase ID: 203309
• Molecular Formular: C24H26N2O2
• Molecular Mass: 374.47544
• Monoisotopic Mass: 374.19942808
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/C=C/C12NC(=O)CCN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C24H26N2O2/c1-23(2)19-12-5-6-13-20(19)26-17-15-22(27)25-24(23,26)16-9-8-11-18-10-4-7-14-21(18)28-3/h4-14,16H,15,17H2,1-3H3,(H,25,27)/b11-8+,16-9+
• InChIKey: LNMPNDBYJWTAIP-CCUWFILGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259219
• PubChem CID: 5918917

CALCULATED PROPERTIES

• Acid pKa: 11.185488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.088474
• LogD (pH = 7.4): 5.088412
• Log P: 5.0884748
• Molar Refractivity: 114.758 cm^3
• Polarizability: 43.195187 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds