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

• ChemBase ID: 42343
• Molecular Formular: C16H10ClF3N2O2
• Molecular Mass: 354.7110096
• Monoisotopic Mass: 354.03828991
• SMILES: n1(c2ncc(cc2Cl)C(F)(F)F)cc(c2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cn(c2c1cccc2)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C16H10ClF3N2O2/c17-12-6-10(16(18,19)20)7-21-15(12)22-8-9(5-14(23)24)11-3-1-2-4-13(11)22/h1-4,6-8H,5H2,(H,23,24)
• InChIKey: WEQCGUNOIZXTOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 339099-14-8
• MDL Number: MFCD00664543
• PubChem SID: 162047106
• PubChem CID: 1486452

CALCULATED PROPERTIES

• Acid pKa: 4.0251923
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5846798
• LogD (pH = 7.4): 0.87170464
• Log P: 4.0748
• Molar Refractivity: 92.3808 cm^3
• Polarizability: 31.441444 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160 °C; 158-160°C

Safety Information

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

Product Information

• Purity: >95%