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

• ChemBase ID: 205268
• Molecular Formular: C22H23BrN2O2
• Molecular Mass: 427.33422
• Monoisotopic Mass: 426.09428999
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)Br)CCC(=O)N2)/C=C/c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)Br
• InChI: InChI=1S/C22H23BrN2O2/c1-21(2)18-14-16(23)7-8-19(18)25-12-10-20(26)24-22(21,25)11-9-15-5-4-6-17(13-15)27-3/h4-9,11,13-14H,10,12H2,1-3H3,(H,24,26)/b11-9+
• InChIKey: HAVZSUYWWCSVAL-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261178
• PubChem CID: 5784289

CALCULATED PROPERTIES

• Acid pKa: 10.335677
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.330006
• LogD (pH = 7.4): 5.3295655
• Log P: 5.3300114
• Molar Refractivity: 112.0622 cm^3
• Polarizability: 42.428673 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds