methyl 6-(thiophen-2-yl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 97668
• Molecular Formular: C14H9F3N2O2S
• Molecular Mass: 326.2936696
• Monoisotopic Mass: 326.0336832
• SMILES: s1cccc1c1cc(c2c(n1)[nH]c(c2)C(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)c1cc2c([nH]1)nc(cc2C(F)(F)F)c1cccs1
• InChI: InChI=1S/C14H9F3N2O2S/c1-21-13(20)10-5-7-8(14(15,16)17)6-9(18-12(7)19-10)11-3-2-4-22-11/h2-6H,1H3,(H,18,19)
• InChIKey: XHIDSUTYCKJNGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(thiophen-2-yl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-(thiophen-2-yl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: Methyl 6-(thien-2-yl)-4-(trifluoromethyl)-1H-pyrrol[2,3-b]pyridine-2-carboxylate; Methyl 6-(thien-2-yl)-4-(trifluoromethyl)-7-azaindole-2-carboxylate

Database IDs

• CAS Number: 1027511-29-0
• PubChem SID: 162084253
• PubChem CID: 45073318

CALCULATED PROPERTIES

• Acid pKa: 9.490424
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8330934
• LogD (pH = 7.4): 3.8302577
• Log P: 3.8333478
• Molar Refractivity: 74.4708 cm^3
• Polarizability: 29.117443 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon