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

• ChemBase ID: 28580
• Molecular Formular: C13H18N2O2S
• Molecular Mass: 266.35922
• Monoisotopic Mass: 266.10889883
• SMILES: S(=O)(=O)(N1CCCC1)c1cc2c(NC(C2)C)cc1
• Canonical SMILES: CC1Nc2c(C1)cc(cc2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C13H18N2O2S/c1-10-8-11-9-12(4-5-13(11)14-10)18(16,17)15-6-2-3-7-15/h4-5,9-10,14H,2-3,6-8H2,1H3
• InChIKey: ZNLGMLBLFFBLSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09754820
• PubChem SID: 160991887
• PubChem CID: 17609368

CALCULATED PROPERTIES

• Acid pKa: 19.15899
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3609289
• LogD (pH = 7.4): 1.3616586
• Log P: 1.3616679
• Molar Refractivity: 73.4725 cm^3
• Polarizability: 28.103283 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false