(3Z)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodo-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 312892
• Molecular Formular: C15H8Br2INO2
• Molecular Mass: 520.94199
• Monoisotopic Mass: 518.7966505
• SMILES: c1c2c(ccc1I)NC(=O)/C/2=C\c1cc(c(c(c1)Br)O)Br
• Canonical SMILES: Ic1ccc2c(c1)/C(=C/c1cc(Br)c(c(c1)Br)O)/C(=O)N2
• InChI: InChI=1S/C15H8Br2INO2/c16-11-4-7(5-12(17)14(11)20)3-10-9-6-8(18)1-2-13(9)19-15(10)21/h1-6,20H,(H,19,21)/b10-3-
• InChIKey: LMXYVLFTZRPNRV-KMKOMSMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodo-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
• Synonyms: GW5074

Database IDs

• CAS Number: 220904-83-6

CALCULATED PROPERTIES

• Acid pKa: 6.6470394
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.398454
• LogD (pH = 7.4): 4.6232853
• Log P: 5.4281144
• Molar Refractivity: 100.3203 cm^3
• Polarizability: 37.555027 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Raf

Product Information

• Salt Data: Free Base