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

• ChemBase ID: 203487
• Molecular Formular: C23H25BrN2O
• Molecular Mass: 425.3614
• Monoisotopic Mass: 424.11502543
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)CC)CCC(=O)N2)/C=C/c1ccc(Br)cc1
• Canonical SMILES: CCc1ccc2c(c1)C(C)(C)C1(N2CCC(=O)N1)/C=C/c1ccc(cc1)Br
• InChI: InChI=1S/C23H25BrN2O/c1-4-16-7-10-20-19(15-16)22(2,3)23(25-21(27)12-14-26(20)23)13-11-17-5-8-18(24)9-6-17/h5-11,13,15H,4,12,14H2,1-3H3,(H,25,27)/b13-11+
• InChIKey: MIMHOWBZOWDYHU-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259397
• PubChem CID: 5890268

CALCULATED PROPERTIES

• Acid pKa: 10.57018
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.4456697
• LogD (pH = 7.4): 6.445413
• Log P: 6.445673
• Molar Refractivity: 115.2412 cm^3
• Polarizability: 43.485134 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds