1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,3-dihydro-1H-indole hydrochloride

• ChemBase ID: 250129
• Molecular Formular: C13H16ClN3O2S
• Molecular Mass: 313.80304
• Monoisotopic Mass: 313.06517545
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1c2c(CC1)cccc2.Cl
• Canonical SMILES: Cc1[nH]nc(c1S(=O)(=O)N1CCc2c1cccc2)C.Cl
• InChI: InChI=1S/C13H15N3O2S.ClH/c1-9-13(10(2)15-14-9)19(17,18)16-8-7-11-5-3-4-6-12(11)16;/h3-6H,7-8H2,1-2H3,(H,14,15);1H
• InChIKey: CVYAFGKJJFOHJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,3-dihydro-1H-indole hydrochloride
• IUPAC Traditional name: 1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-2,3-dihydroindole hydrochloride
• Synonyms: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]indoline hydrochloride

Database IDs

• MDL Number: MFCD07339311
• PubChem SID: 164306039
• PubChem CID: 6602882

CALCULATED PROPERTIES

• Acid pKa: 10.878159
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3594117
• LogD (pH = 7.4): 1.359448
• Log P: 1.3595911
• Molar Refractivity: 74.5251 cm^3
• Polarizability: 28.504717 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 2.09

Product Information

• Purity: 95%
• Salt Data: HCl