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

• ChemBase ID: 18702
• Molecular Formular: C12H16N2O2S
• Molecular Mass: 252.33264
• Monoisotopic Mass: 252.09324876
• SMILES: S(=O)(=O)(N1CCCC1)c1cc2c(NCC2)cc1
• Canonical SMILES: O=S(=O)(c1ccc2c(c1)CCN2)N1CCCC1
• InChI: InChI=1S/C12H16N2O2S/c15-17(16,14-7-1-2-8-14)11-3-4-12-10(9-11)5-6-13-12/h3-4,9,13H,1-2,5-8H2
• InChIKey: WSDYMOFKGXULNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1H-indole
• IUPAC Traditional name: 5-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1H-indole
• Synonyms: 5-(Pyrrolidine-1-sulfonyl)-2,3-dihydro-1H-indole; 5-(pyrrolidin-1-ylsulfonyl)indoline

Database IDs

• CAS Number: 874594-03-3
• MDL Number: MFCD07687993
• PubChem SID: 160982009
• PubChem CID: 7064088

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94420695
• LogD (pH = 7.4): 0.94508165
• Log P: 0.9450928
• Molar Refractivity: 69.0537 cm^3
• Polarizability: 26.26729 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 2.145

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%