methyl 1-(4-methylbenzenesulfonyl)-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylate

• ChemBase ID: 97674
• Molecular Formular: C17H13F3N2O4S
• Molecular Mass: 398.3563296
• Monoisotopic Mass: 398.05481257
• SMILES: n1c2c(ccc1C(F)(F)F)n(c(c2)C(=O)OC)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: COC(=O)c1cc2c(n1S(=O)(=O)c1ccc(cc1)C)ccc(n2)C(F)(F)F
• InChI: InChI=1S/C17H13F3N2O4S/c1-10-3-5-11(6-4-10)27(24,25)22-13-7-8-15(17(18,19)20)21-12(13)9-14(22)16(23)26-2/h3-9H,1-2H3
• InChIKey: CZLQPAGXBATBGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 952182-33-1
• PubChem SID: 162084259
• PubChem CID: 45073287

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8701465
• LogD (pH = 7.4): 3.870158
• Log P: 3.870158
• Molar Refractivity: 90.1816 cm^3
• Polarizability: 35.715504 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant