8-bromo-10,10-dimethyl-10a-[(E)-2-(9-methyl-9H-carbazol-3-yl)ethenyl]-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase ID: 183034
• Molecular Formular: C28H26BrN3O
• Molecular Mass: 500.42954
• Monoisotopic Mass: 499.12592447
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)Br)CCC(=O)N2)/C=C/c1cc2c(n(c3c2cccc3)C)cc1
• Canonical SMILES: O=C1CCN2C(N1)(/C=C/c1ccc3c(c1)c1ccccc1n3C)C(C)(C)c1c2ccc(c1)Br
• InChI: InChI=1S/C28H26BrN3O/c1-27(2)22-17-19(29)9-11-25(22)32-15-13-26(33)30-28(27,32)14-12-18-8-10-24-21(16-18)20-6-4-5-7-23(20)31(24)3/h4-12,14,16-17H,13,15H2,1-3H3,(H,30,33)/b14-12+
• InChIKey: PIOLLPNPSYYZAF-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-10,10-dimethyl-10a-[(E)-2-(9-methyl-9H-carbazol-3-yl)ethenyl]-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
• IUPAC Traditional name: 8-bromo-10,10-dimethyl-10a-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1H,3H,4H-pyrimido[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164238944
• PubChem CID: 5937481

CALCULATED PROPERTIES

• Acid pKa: 10.648099
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.828996
• LogD (pH = 7.4): 6.8287816
• Log P: 6.828999
• Molar Refractivity: 137.9099 cm^3
• Polarizability: 54.319424 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds