methyl 5-[(methylsulfamoyl)methyl]-1H-indole-3-carboxylate

• ChemBase ID: 64252
• Molecular Formular: C12H14N2O4S
• Molecular Mass: 282.31556
• Monoisotopic Mass: 282.06742794
• SMILES: c1(c2c([nH]c1)ccc(c2)CS(=O)(=O)NC)C(=O)OC
• Canonical SMILES: COC(=O)c1c[nH]c2c1cc(cc2)CS(=O)(=O)NC
• InChI: InChI=1S/C12H14N2O4S/c1-13-19(16,17)7-8-3-4-11-9(5-8)10(6-14-11)12(15)18-2/h3-6,13-14H,7H2,1-2H3
• InChIKey: JRJRWJDETARUGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(methylsulfamoyl)methyl]-1H-indole-3-carboxylate
• IUPAC Traditional name: methyl 5-[(methylsulfamoyl)methyl]-1H-indole-3-carboxylate
• Synonyms: 5-Methylsulfamoylmethyl-1H-indole-3-carboxylic acid methyl ester

Database IDs

• CAS Number: 934236-31-4
• MDL Number: MFCD09265489
• PubChem SID: 162029991
• PubChem CID: 16427147

CALCULATED PROPERTIES

• Acid pKa: 11.172075
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.667327
• LogD (pH = 7.4): 0.66726226
• Log P: 0.6673278
• Molar Refractivity: 70.8118 cm^3
• Polarizability: 28.966887 Å^3
• Polar Surface Area: 88.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%