methyl 5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylate

• ChemBase ID: 97673
• Molecular Formular: C10H7F3N2O2
• Molecular Mass: 244.1699896
• Monoisotopic Mass: 244.04596213
• SMILES: n1c2c(ccc1C(F)(F)F)[nH]c(c2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)ccc(n2)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2O2/c1-17-9(16)7-4-6-5(14-7)2-3-8(15-6)10(11,12)13/h2-4,14H,1H3
• InChIKey: UTXWOBGBLLJBQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
• Synonyms: Methyl 5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylate; Methyl 5-(trifluoromethyl)-4-azaindole-2-carboxylate

Database IDs

• CAS Number: 952182-29-5
• PubChem SID: 162084258
• PubChem CID: 45073283

CALCULATED PROPERTIES

• Acid pKa: 9.125889
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.427233
• LogD (pH = 7.4): 2.4202733
• Log P: 2.4273627
• Molar Refractivity: 52.1201 cm^3
• Polarizability: 20.277796 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