5-(2,3-dihydro-1H-indol-1-yl)-2-methanesulfonylaniline

• ChemBase ID: 49033
• Molecular Formular: C15H16N2O2S
• Molecular Mass: 288.36474
• Monoisotopic Mass: 288.09324876
• SMILES: N1(c2cc(c(S(=O)(=O)C)cc2)N)c2c(CC1)cccc2
• Canonical SMILES: Nc1cc(ccc1S(=O)(=O)C)N1CCc2c1cccc2
• InChI: InChI=1S/C15H16N2O2S/c1-20(18,19)15-7-6-12(10-13(15)16)17-9-8-11-4-2-3-5-14(11)17/h2-7,10H,8-9,16H2,1H3
• InChIKey: BNADQDGMMSYHSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1H-indol-1-yl)-2-methanesulfonylaniline
• IUPAC Traditional name: 5-(2,3-dihydroindol-1-yl)-2-methanesulfonylaniline
• Synonyms: 5-(2,3-Dihydro-1H-indol-1-yl)-2-(methylsulfonyl)phenylamine

Database IDs

• MDL Number: MFCD13562256
• PubChem SID: 162053796
• PubChem CID: 53410171

CALCULATED PROPERTIES

• Acid pKa: 17.6749
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6880823
• LogD (pH = 7.4): 1.6881183
• Log P: 1.6881187
• Molar Refractivity: 81.4545 cm^3
• Polarizability: 31.051388 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false