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

• ChemBase ID: 205956
• 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/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(/C=C/C23NC(=O)CCN2c2c(C3(C)C)cc(cc2)Br)ccc1OC
• InChI: InChI=1S/C23H25BrN2O3/c1-22(2)17-14-16(24)6-7-18(17)26-12-10-21(27)25-23(22,26)11-9-15-5-8-19(28-3)20(13-15)29-4/h5-9,11,13-14H,10,12H2,1-4H3,(H,25,27)/b11-9+
• InChIKey: MPJQPPSUCILQQL-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261866
• PubChem CID: 5914839

CALCULATED PROPERTIES

• Acid pKa: 10.235629
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.1723332
• LogD (pH = 7.4): 5.171779
• Log P: 5.1723404
• Molar Refractivity: 118.5254 cm^3
• Polarizability: 44.971844 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