2-chloro-1-[5-(piperidine-1-sulfonyl)-2,3-dihydro-1H-indol-1-yl]ethan-1-one

• ChemBase ID: 251977
• Molecular Formular: C15H19ClN2O3S
• Molecular Mass: 342.84096
• Monoisotopic Mass: 342.08049116
• SMILES: S(=O)(=O)(N1CCCCC1)c1cc2c(N(C(=O)CCl)CC2)cc1
• Canonical SMILES: ClCC(=O)N1CCc2c1ccc(c2)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C15H19ClN2O3S/c16-11-15(19)18-9-6-12-10-13(4-5-14(12)18)22(20,21)17-7-2-1-3-8-17/h4-5,10H,1-3,6-9,11H2
• InChIKey: IZXSYNQHRPHPDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[5-(piperidine-1-sulfonyl)-2,3-dihydro-1H-indol-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[5-(piperidine-1-sulfonyl)-2,3-dihydroindol-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-5-(piperidin-1-ylsulfonyl)indoline

Database IDs

• MDL Number: MFCD09802016
• PubChem SID: 164307887
• PubChem CID: 25323324

CALCULATED PROPERTIES

• Acid pKa: 16.775309
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5560036
• LogD (pH = 7.4): 1.5560036
• Log P: 1.5560036
• Molar Refractivity: 86.193 cm^3
• Polarizability: 33.804165 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 2.613

Product Information

• Purity: 95%