2-{1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1H-indol-3-yl}acetohydrazide

• ChemBase ID: 42344
• Molecular Formular: C16H12ClF3N4O
• Molecular Mass: 368.7408896
• Monoisotopic Mass: 368.06517336
• SMILES: n1(c2ncc(cc2Cl)C(F)(F)F)cc(c2c1cccc2)CC(=O)NN
• Canonical SMILES: NNC(=O)Cc1cn(c2c1cccc2)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C16H12ClF3N4O/c17-12-6-10(16(18,19)20)7-22-15(12)24-8-9(5-14(25)23-21)11-3-1-2-4-13(11)24/h1-4,6-8H,5,21H2,(H,23,25)
• InChIKey: HUZAFIBIRYKODU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1H-indol-3-yl}acetohydrazide
• IUPAC Traditional name: 2-{1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]indol-3-yl}acetohydrazide
• Synonyms: 2-{1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-indol-3-yl}acetohydrazide; 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-1H-indol-3-ylacetohydrazide 97%

Database IDs

• MDL Number: MFCD00664547
• PubChem SID: 162047107
• PubChem CID: 1486459

CALCULATED PROPERTIES

• Acid pKa: 11.731034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1953595
• LogD (pH = 7.4): 3.1971574
• Log P: 3.1972
• Molar Refractivity: 98.6871 cm^3
• Polarizability: 33.52158 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153 °C; 151-153°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%