6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1H-indole

• ChemBase ID: 280086
• Molecular Formular: C12H16N2O2S
• Molecular Mass: 252.33264
• Monoisotopic Mass: 252.09324876
• SMILES: S(=O)(=O)(c1cc2NCCc2cc1)N1CCCC1
• Canonical SMILES: O=S(=O)(c1ccc2c(c1)NCC2)N1CCCC1
• InChI: InChI=1S/C12H16N2O2S/c15-17(16,14-7-1-2-8-14)11-4-3-10-5-6-13-12(10)9-11/h3-4,9,13H,1-2,5-8H2
• InChIKey: IAFSADHQNLKETH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1H-indole
• IUPAC Traditional name: 6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1H-indole
• Synonyms: 6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1H-indole

Database IDs

• MDL Number: MFCD18914705
• PubChem SID: 180665617
• PubChem CID: 54595347

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.9420537
• LogD (pH = 7.4): 0.9450544
• Log P: 0.9450928
• Molar Refractivity: 69.0537 cm^3
• Polarizability: 26.268105 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 2.145

Product Information

• Purity: 95%