10a-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-8,10,10-trimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase ID: 210864
• Molecular Formular: C23H25BrN2O2
• Molecular Mass: 441.3608
• Monoisotopic Mass: 440.10994005
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1c(ccc(c1)Br)OC
• Canonical SMILES: COc1ccc(cc1/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)C)Br
• InChI: InChI=1S/C23H25BrN2O2/c1-15-5-7-19-18(13-15)22(2,3)23(25-21(27)10-12-26(19)23)11-9-16-14-17(24)6-8-20(16)28-4/h5-9,11,13-14H,10,12H2,1-4H3,(H,25,27)/b11-9+
• InChIKey: HLGKOGGBRZOVAO-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10a-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-8,10,10-trimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
• IUPAC Traditional name: 10a-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-8,10,10-trimethyl-1H,3H,4H-pyrimido[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164266774
• PubChem CID: 6216944

CALCULATED PROPERTIES

• Acid pKa: 10.410138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.843428
• LogD (pH = 7.4): 5.843057
• Log P: 5.843433
• Molar Refractivity: 117.1034 cm^3
• Polarizability: 44.188488 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