methyl 6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 97667
• Molecular Formular: C10H7F3N2O2
• Molecular Mass: 244.1699896
• Monoisotopic Mass: 244.04596213
• SMILES: n1c2c(ccc1C(F)(F)F)cc([nH]2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)nc(cc2)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2O2/c1-17-9(16)6-4-5-2-3-7(10(11,12)13)15-8(5)14-6/h2-4H,1H3,(H,14,15)
• InChIKey: NTGSANHPXZCAHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: Methyl 6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate; Methyl 6-(trifluoromethyl)-7-azaindole-2-carboxylate

Database IDs

• CAS Number: 952182-20-6
• PubChem SID: 162084252
• PubChem CID: 45073275

CALCULATED PROPERTIES

• Acid pKa: 10.5613165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4089615
• LogD (pH = 7.4): 2.4087114
• Log P: 2.4089744
• Molar Refractivity: 52.4447 cm^3
• Polarizability: 19.68216 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon