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

• ChemBase ID: 210706
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C24H28N2O3/c1-16-9-10-19-18(15-16)23(2,3)24(25-21(27)12-14-26(19)24)13-11-17-7-6-8-20(28-4)22(17)29-5/h6-11,13,15H,12,14H2,1-5H3,(H,25,27)/b13-11+
• InChIKey: YAJCBXDGCULFIO-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266616
• PubChem CID: 6216922

CALCULATED PROPERTIES

• Acid pKa: 11.033781
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.917008
• LogD (pH = 7.4): 4.9169197
• Log P: 4.917009
• Molar Refractivity: 115.9438 cm^3
• Polarizability: 44.017654 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