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

• ChemBase ID: 41021
• Molecular Formular: C17H10ClF3N2O2
• Molecular Mass: 366.7217096
• Monoisotopic Mass: 366.03828991
• SMILES: n1(c2ncc(cc2Cl)C(F)(F)F)cc(c2c1cccc2)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cn(c2c1cccc2)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C17H10ClF3N2O2/c18-13-7-11(17(19,20)21)8-22-16(13)23-9-10(5-6-15(24)25)12-3-1-2-4-14(12)23/h1-9H,(H,24,25)/b6-5+
• InChIKey: CBPTZQXBTXUKSD-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1164457-90-2
• MDL Number: MFCD00664519
• PubChem SID: 162045784
• PubChem CID: 1474089

CALCULATED PROPERTIES

• Acid pKa: 4.076727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3580165
• LogD (pH = 7.4): 1.6305381
• Log P: 4.7984
• Molar Refractivity: 98.0751 cm^3
• Polarizability: 33.076977 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 253 °C; 250-253°C

Safety Information

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

Product Information

• Purity: >95%