2-({[(3E)-2-(2-oxo-3,7-dihydro-2H-indol-3-ylidene)-3,7-dihydro-2H-indol-3-ylidene]amino}oxy)acetic acid

• ChemBase ID: 5578
• Molecular Formular: C18H13N3O4
• Molecular Mass: 335.31352
• Monoisotopic Mass: 335.09060591
• SMILES: OC(=O)CO/N=C\1/C(=C\2/C(=O)N=C3CC=CC=C23)/N=C2CC=CC=C12
• Canonical SMILES: OC(=O)CO/N=C/1\C2=CC=CCC2=N\C1=C\1/C(=O)N=C2C1=CC=CC2
• InChI: InChI=1S/C18H13N3O4/c22-14(23)9-25-21-16-11-6-2-4-8-13(11)19-17(16)15-10-5-1-3-7-12(10)20-18(15)24/h1-6H,7-9H2,(H,22,23)/b17-15-,21-16+
• InChIKey: BFQRPTKOSYMPOL-LALPNIDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3E)-2-(2-oxo-3,7-dihydro-2H-indol-3-ylidene)-3,7-dihydro-2H-indol-3-ylidene]amino}oxy)acetic acid
• IUPAC Traditional name: ({[(3E)-2-(2-oxo-7H-indol-3-ylidene)-7H-indol-3-ylidene]amino}oxy)acetic acid
• Synonyms: ({[(3E)-2'-OXO-2',7'-DIHYDRO-2,3'-BIINDOL-3(7H)-YLIDENE]AMINO}OXY)ACETIC ACID

Database IDs

• PubChem SID: 99444420; 160969006
• PubChem CID: 11840955

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4669304
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.90557545
• LogD (pH = 7.4): -2.2587771
• Log P: 0.96068925
• Molar Refractivity: 94.0411 cm^3
• Polarizability: 33.26882 Å^3
• Polar Surface Area: 100.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.6
• LOG S: -3.88
• Solubility (Water): 4.42e-02 g/l

DETAILS

DrugBank - DB07949

Drug information: experimental