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

• ChemBase ID: 206110
• Molecular Formular: C23H25BrN2O3
• Molecular Mass: 457.3602
• Monoisotopic Mass: 456.10485467
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)Br)CCC(=O)N2)/C=C/c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)Br
• InChI: InChI=1S/C23H25BrN2O3/c1-22(2)17-14-16(24)8-9-18(17)26-13-11-20(27)25-23(22,26)12-10-15-6-5-7-19(28-3)21(15)29-4/h5-10,12,14H,11,13H2,1-4H3,(H,25,27)/b12-10+
• InChIKey: AQXGGGVQIRDVHM-ZRDIBKRKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262020
• PubChem CID: 5906592

CALCULATED PROPERTIES

• Acid pKa: 10.248764
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.1723332
• LogD (pH = 7.4): 5.171796
• Log P: 5.1723404
• Molar Refractivity: 118.5254 cm^3
• Polarizability: 44.974033 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds