3-(2-aminoethyl)-5-ethyl-2,3-dihydro-1H-indol-2-one hydrochloride

• ChemBase ID: 272437
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: C1(=O)Nc2c(C1CCN)cc(cc2)CC.Cl
• Canonical SMILES: NCCC1C(=O)Nc2c1cc(CC)cc2.Cl
• InChI: InChI=1S/C12H16N2O.ClH/c1-2-8-3-4-11-10(7-8)9(5-6-13)12(15)14-11;/h3-4,7,9H,2,5-6,13H2,1H3,(H,14,15);1H
• InChIKey: RZXBBBSNEBDZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-5-ethyl-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC Traditional name: 3-(2-aminoethyl)-5-ethyl-1,3-dihydroindol-2-one hydrochloride
• Synonyms: 3-(2-aminoethyl)-5-ethyl-2,3-dihydro-1H-indol-2-one hydrochloride

Database IDs

• MDL Number: MFCD18483177
• PubChem SID: 164328347
• PubChem CID: 54592662

CALCULATED PROPERTIES

• Acid pKa: 13.376803
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5373617
• LogD (pH = 7.4): -0.8550519
• Log P: 1.4740348
• Molar Refractivity: 61.9888 cm^3
• Polarizability: 23.290558 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 1.358

Product Information

• Purity: 95%