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

• ChemBase ID: 183492
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: C1(=O)Nc2c(C1CCN)cc(cc2)C.Cl
• Canonical SMILES: Cc1cc2C(CCN)C(=O)Nc2cc1.Cl
• InChI: InChI=1S/C11H14N2O.ClH/c1-7-2-3-10-9(6-7)8(4-5-12)11(14)13-10;/h2-3,6,8H,4-5,12H2,1H3,(H,13,14);1H
• InChIKey: MHAWZJSRKPGHGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239402
• PubChem CID: 52993310

CALCULATED PROPERTIES

• Acid pKa: 13.399048
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9819304
• LogD (pH = 7.4): -1.2996207
• Log P: 1.0294662
• Molar Refractivity: 57.3878 cm^3
• Polarizability: 21.447922 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds