[(3E)-5-chloro-1-[(2,5-dichlorophenyl)methyl]-2-oxo-2,3-dihydro-1H-indol-3-ylidene]amino acetate

• ChemBase ID: 312988
• Molecular Formular: C17H11Cl3N2O3
• Molecular Mass: 397.63984
• Monoisotopic Mass: 395.98352526
• SMILES: c1(ccc2c(c1)/C(=N\OC(=O)C)/C(=O)N2Cc1cc(ccc1Cl)Cl)Cl
• Canonical SMILES: CC(=O)O/N=C/1\c2cc(Cl)ccc2N(C1=O)Cc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C17H11Cl3N2O3/c1-9(23)25-21-16-13-7-12(19)3-5-15(13)22(17(16)24)8-10-6-11(18)2-4-14(10)20/h2-7H,8H2,1H3/b21-16+
• InChIKey: OPQRFPHLZZPCCH-LTGZKZEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3E)-5-chloro-1-[(2,5-dichlorophenyl)methyl]-2-oxo-2,3-dihydro-1H-indol-3-ylidene]amino acetate
• IUPAC Traditional name: [(3E)-5-chloro-1-[(2,5-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino acetate
• Synonyms: LDN-57444

Database IDs

• CAS Number: 668467-91-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5045896
• LogD (pH = 7.4): 4.5045896
• Log P: 4.5045896
• Molar Refractivity: 95.5911 cm^3
• Polarizability: 36.808777 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Proteasome

Product Information

• Salt Data: Free Base