5-bromo-3-(3-oxo-2,3-dihydro-1H-indol-2-ylidene)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 5137
• Molecular Formular: C16H9BrN2O2
• Molecular Mass: 341.15886
• Monoisotopic Mass: 339.98473954
• SMILES: c12C(=O)/C(=C\3/C(=O)Nc4c3cc(cc4)Br)/Nc1cccc2
• Canonical SMILES: Brc1ccc2c(c1)/C(=C\1/Nc3c(C1=O)cccc3)/C(=O)N2
• InChI: InChI=1S/C16H9BrN2O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)14-15(20)9-3-1-2-4-11(9)18-14/h1-7,18H,(H,19,21)/b14-13-
• InChIKey: IEQQJQHHJMQETK-YPKPFQOOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-(3-oxo-2,3-dihydro-1H-indol-2-ylidene)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-bromo-3-(3-oxo-2,3-dihydro-1H-indol-2-ylidene)-1H-indol-2-one
• Synonyms: (2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE AMMONIATE

Database IDs

• PubChem SID: 160968567; 99443964
• PubChem CID: 5287845

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.2512684
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.19637
• LogD (pH = 7.4): 2.8513417
• Log P: 3.2036197
• Molar Refractivity: 86.6182 cm^3
• Polarizability: 30.821035 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.75
• LOG S: -4.26
• Solubility (Water): 1.89e-02 g/l

DETAILS

DrugBank - DB07493

Drug information: experimental