methyl 3-[1-(4-methylbenzenesulfonyl)-1H-indol-3-yl]prop-2-enoate

• ChemBase ID: 84654
• Molecular Formular: C19H17NO4S
• Molecular Mass: 355.40758
• Monoisotopic Mass: 355.08782903
• SMILES: S(=O)(=O)(n1cc(c2ccccc12)/C=C/C(=O)OC)c1ccc(cc1)C
• Canonical SMILES: COC(=O)/C=C/c1cn(c2c1cccc2)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H17NO4S/c1-14-7-10-16(11-8-14)25(22,23)20-13-15(9-12-19(21)24-2)17-5-3-4-6-18(17)20/h3-13H,1-2H3
• InChIKey: JVGMUDSXVYAFIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[1-(4-methylbenzenesulfonyl)-1H-indol-3-yl]prop-2-enoate
• IUPAC Traditional name: methyl 3-[1-(4-methylbenzenesulfonyl)indol-3-yl]prop-2-enoate
• Synonyms: methyl 3-{1-[(4-methylphenyl)sulphonyl]-1H-indol-3-yl}acrylate

Database IDs

• MDL Number: MFCD00277898
• PubChem SID: 162071770
• PubChem CID: 5709604

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.056871
• LogD (pH = 7.4): 4.056871
• Log P: 4.056871
• Molar Refractivity: 96.977 cm^3
• Polarizability: 38.97508 Å^3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0