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

• ChemBase ID: 59147
• Molecular Formular: C13H19N3O2S
• Molecular Mass: 281.37386
• Monoisotopic Mass: 281.11979786
• SMILES: c1(ccc2c(c1)CCN2)S(=O)(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1ccc2c(c1)CCN2
• InChI: InChI=1S/C13H19N3O2S/c1-15-6-8-16(9-7-15)19(17,18)12-2-3-13-11(10-12)4-5-14-13/h2-3,10,14H,4-9H2,1H3
• InChIKey: NFVAJWLKUSHQLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methylpiperazin-1-yl)sulfonyl]-2,3-dihydro-1H-indole
• IUPAC Traditional name: 5-(4-methylpiperazin-1-ylsulfonyl)-2,3-dihydro-1H-indole
• Synonyms: 5-(4-methylpiperazine-1-sulfonyl)-2,3-dihydro-1H-indole; 5-[(4-Methylpiperazin-1-yl)sulfonyl]indoline

Database IDs

• MDL Number: MFCD09907134
• PubChem SID: 162063910
• PubChem CID: 22583463

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2985571
• LogD (pH = 7.4): 0.3659119
• Log P: 0.38641492
• Molar Refractivity: 77.5628 cm^3
• Polarizability: 29.632614 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 2.018

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%