methyl 1-(4-methylbenzenesulfonyl)-1H-indole-3-carboxylate

• ChemBase ID: 115362
• Molecular Formular: C17H15NO4S
• Molecular Mass: 329.3703
• Monoisotopic Mass: 329.07217897
• SMILES: S(=O)(=O)(n1cc(c2c1cccc2)C(=O)OC)c1ccc(cc1)C
• Canonical SMILES: COC(=O)c1cn(c2c1cccc2)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H15NO4S/c1-12-7-9-13(10-8-12)23(20,21)18-11-15(17(19)22-2)14-5-3-4-6-16(14)18/h3-11H,1-2H3
• InChIKey: ZSMFPQLEPDPGMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(4-methylbenzenesulfonyl)-1H-indole-3-carboxylate
• IUPAC Traditional name: methyl 1-(4-methylbenzenesulfonyl)indole-3-carboxylate
• Synonyms: methyl 1-[(4-methylphenyl)sulfonyl]-1H-indole-3-carboxylate

Database IDs

• MDL Number: MFCD06203757
• PubChem SID: 162100719
• PubChem CID: 20994643

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5182803
• LogD (pH = 7.4): 3.5182803
• Log P: 3.5182803
• Molar Refractivity: 87.2313 cm^3
• Polarizability: 35.44129 Å^3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.272

Product Information

• Purity: 95+%