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

• ChemBase ID: 203554
• Molecular Formular: C20H19BrN2O
• Molecular Mass: 383.28166
• Monoisotopic Mass: 382.06807524
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1c(Br)cccc1
• Canonical SMILES: O=C1CN2C(N1)(/C=C/c1ccccc1Br)C(c1c2cccc1)(C)C
• InChI: InChI=1S/C20H19BrN2O/c1-19(2)15-8-4-6-10-17(15)23-13-18(24)22-20(19,23)12-11-14-7-3-5-9-16(14)21/h3-12H,13H2,1-2H3,(H,22,24)/b12-11+
• InChIKey: SWTWCALEHNPGHR-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259464
• PubChem CID: 5798415

CALCULATED PROPERTIES

• Acid pKa: 10.293762
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2506638
• LogD (pH = 7.4): 5.2501793
• Log P: 5.25067
• Molar Refractivity: 100.8996 cm^3
• Polarizability: 38.057503 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