2-(2,3-dihydro-1H-indole-1-sulfonyl)ethan-1-amine

• ChemBase ID: 263494
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: S(=O)(=O)(N1c2c(CC1)cccc2)CCN
• Canonical SMILES: NCCS(=O)(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C10H14N2O2S/c11-6-8-15(13,14)12-7-5-9-3-1-2-4-10(9)12/h1-4H,5-8,11H2
• InChIKey: KVLJXXDJLJDTCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-indole-1-sulfonyl)ethan-1-amine
• IUPAC Traditional name: 2-(2,3-dihydroindole-1-sulfonyl)ethanamine
• Synonyms: 2-(2,3-dihydro-1H-indole-1-sulfonyl)ethan-1-amine

Database IDs

• MDL Number: MFCD09042110
• PubChem SID: 164319404
• PubChem CID: 22692395

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7235062
• LogD (pH = 7.4): -1.1168184
• Log P: -0.03484502
• Molar Refractivity: 59.0211 cm^3
• Polarizability: 23.79972 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 0.941

Product Information

• Purity: 95%