3-(2-aminoethyl)-7-methyl-2,3-dihydro-1H-indol-2-one hydrochloride

• ChemBase ID: 272874
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: N1C(=O)C(c2c1c(ccc2)C)CCN.Cl
• Canonical SMILES: Cc1cccc2c1NC(=O)C2CCN.Cl
• InChI: InChI=1S/C11H14N2O.ClH/c1-7-3-2-4-8-9(5-6-12)11(14)13-10(7)8;/h2-4,9H,5-6,12H2,1H3,(H,13,14);1H
• InChIKey: BWHCIVNXPKKABO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-7-methyl-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC Traditional name: 3-(2-aminoethyl)-7-methyl-1,3-dihydroindol-2-one hydrochloride
• Synonyms: 3-(2-aminoethyl)-7-methyl-2,3-dihydro-1H-indol-2-one hydrochloride

Database IDs

• MDL Number: MFCD18483202
• PubChem SID: 164328784
• PubChem CID: 54592685

CALCULATED PROPERTIES

• Polarizability: 21.448889 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.320699
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9819304
• LogD (pH = 7.4): -1.2996196
• Log P: 1.0294662
• Molar Refractivity: 57.3878 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.829

Product Information

• Purity: 95%