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

• ChemBase ID: 210483
• Molecular Formular: C30H32N2O3
• Molecular Mass: 468.58668
• Monoisotopic Mass: 468.24129289
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1cc(c(OCc2ccccc2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C30H32N2O3/c1-21-10-12-25-24(18-21)29(2,3)30(31-28(33)15-17-32(25)30)16-14-22-11-13-26(27(19-22)34-4)35-20-23-8-6-5-7-9-23/h5-14,16,18-19H,15,17,20H2,1-4H3,(H,31,33)/b16-14+
• InChIKey: CQUYTGNZVCOAGK-JQIJEIRASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266393
• PubChem CID: 6216851

CALCULATED PROPERTIES

• Acid pKa: 10.950026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.641481
• LogD (pH = 7.4): 6.6413736
• Log P: 6.6414824
• Molar Refractivity: 140.5564 cm^3
• Polarizability: 53.62171 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