2-methyl-1-propyl-1H-indole-3-sulfonamide

• ChemBase ID: 286299
• Molecular Formular: C12H16N2O2S
• Molecular Mass: 252.33264
• Monoisotopic Mass: 252.09324876
• SMILES: c1(S(=O)(=O)N)c(n(c2c1cccc2)CCC)C
• Canonical SMILES: CCCn1c2ccccc2c(c1C)S(=O)(=O)N
• InChI: InChI=1S/C12H16N2O2S/c1-3-8-14-9(2)12(17(13,15)16)10-6-4-5-7-11(10)14/h4-7H,3,8H2,1-2H3,(H2,13,15,16)
• InChIKey: VPJBZUUBEJLEAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-propyl-1H-indole-3-sulfonamide
• IUPAC Traditional name: 2-methyl-1-propylindole-3-sulfonamide
• Synonyms: 2-methyl-1-propyl-1H-indole-3-sulfonamide

Database IDs

• MDL Number: MFCD21602767
• PubChem SID: 180671830
• PubChem CID: 73994843

CALCULATED PROPERTIES

• Acid pKa: 10.045316
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9805954
• LogD (pH = 7.4): 1.9797367
• Log P: 1.9806063
• Molar Refractivity: 68.6214 cm^3
• Polarizability: 28.019848 Å^3
• Polar Surface Area: 65.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.652

Product Information

• Purity: 95%