8-bromo-10,10,10a-trimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase ID: 189918
• Molecular Formular: C14H17BrN2O
• Molecular Mass: 309.20158
• Monoisotopic Mass: 308.05242517
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)Br)CCC(=O)N2)C
• Canonical SMILES: O=C1CCN2C(N1)(C)C(C)(C)c1c2ccc(c1)Br
• InChI: InChI=1S/C14H17BrN2O/c1-13(2)10-8-9(15)4-5-11(10)17-7-6-12(18)16-14(13,17)3/h4-5,8H,6-7H2,1-3H3,(H,16,18)
• InChIKey: VURFTIXVCIJNRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-10,10,10a-trimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
• IUPAC Traditional name: 8-bromo-10,10,10a-trimethyl-1H,3H,4H-pyrimido[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164245828
• PubChem CID: 3604002

CALCULATED PROPERTIES

• Acid pKa: 10.641027
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.167047
• LogD (pH = 7.4): 3.166829
• Log P: 3.16705
• Molar Refractivity: 75.582 cm^3
• Polarizability: 28.716696 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds