9a-[(E)-2-(3-bromophenyl)ethenyl]-7,9,9-trimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase ID: 208547
• Molecular Formular: C21H21BrN2O
• Molecular Mass: 397.30824
• Monoisotopic Mass: 396.0837253
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CC(=O)N2)/C=C/c1cc(Br)ccc1
• Canonical SMILES: O=C1CN2C(N1)(/C=C/c1cccc(c1)Br)C(c1c2ccc(c1)C)(C)C
• InChI: InChI=1S/C21H21BrN2O/c1-14-7-8-18-17(11-14)20(2,3)21(23-19(25)13-24(18)21)10-9-15-5-4-6-16(22)12-15/h4-12H,13H2,1-3H3,(H,23,25)/b10-9+
• InChIKey: KPAYPDKDXUROHM-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9a-[(E)-2-(3-bromophenyl)ethenyl]-7,9,9-trimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC Traditional name: 9a-[(E)-2-(3-bromophenyl)ethenyl]-7,9,9-trimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164264457
• PubChem CID: 6216626

CALCULATED PROPERTIES

• Acid pKa: 10.358377
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.7640862
• LogD (pH = 7.4): 5.7636685
• Log P: 5.7640915
• Molar Refractivity: 105.9408 cm^3
• Polarizability: 39.813927 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds