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

• ChemBase ID: 154671
• Molecular Formular: C17H11Cl3N2O3
• Molecular Mass: 397.63984
• Monoisotopic Mass: 395.98352526
• SMILES: CC(=O)O/N=C\1/c2cc(ccc2N(C1=O)Cc1cc(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
• InChIKey: OPQRFPHLZZPCCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-chloro-1-[(2,5-dichlorophenyl)methyl]-2-oxo-2,3-dihydro-1H-indol-3-ylidene}amino acetate
• IUPAC Traditional name: {5-chloro-1-[(2,5-dichlorophenyl)methyl]-2-oxoindol-3-ylidene}amino acetate
• Synonyms: 3-(O-acetyloxime), 5-chloro-1-[(2,5-dichlorophenyl)methyl]-1H-Indole-2,3-dione; C30; LDN 57444; LDN-57444

Database IDs

• CAS Number: 668467-91-2
• MDL Number: MFCD09037562
• PubChem SID: 162248809
• PubChem CID: 16760696

CALCULATED PROPERTIES

• H Acceptors: 4
• 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

Physical Property

• Solubility: DMSO: soluble16 mg/mL
• Apperance: solid

Safety Information

• Storage Condition: desiccated; protect from light
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C17H11Cl3N2O3

DETAILS

Sigma Aldrich - L4170

Biochem/physiol Actions
LDN-57444 is a potent, reversible, competitive and active site-directed inhibitor of UCHL1