1-[1-(benzenesulfonyl)-1H-indol-2-yl]propan-1-one

• ChemBase ID: 811865
• Molecular Formular: C17H15NO3S
• Molecular Mass: 313.3709
• Monoisotopic Mass: 313.07726435
• SMILES: c1(cc2ccccc2n1S(=O)(=O)c1ccccc1)C(=O)CC
• Canonical SMILES: CCC(=O)c1cc2c(n1S(=O)(=O)c1ccccc1)cccc2
• InChI: InChI=1S/C17H15NO3S/c1-2-17(19)16-12-13-8-6-7-11-15(13)18(16)22(20,21)14-9-4-3-5-10-14/h3-12H,2H2,1H3
• InChIKey: FXVAXHRMJADBAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(benzenesulfonyl)-1H-indol-2-yl]propan-1-one
• IUPAC Traditional name: 1-[1-(benzenesulfonyl)indol-2-yl]propan-1-one
• Synonyms: 2-(1-OXOPROPYL)-1-(PHENYLSULFONYL)-1H-INDOLE

Database IDs

• CAS Number: 121963-51-7

CALCULATED PROPERTIES

• Acid pKa: 16.766703
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1795664
• LogD (pH = 7.4): 3.1795664
• Log P: 3.1795664
• Molar Refractivity: 85.072 cm^3
• Polarizability: 34.83755 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%