3-amino-1-ethyl-5-methyl-2,3-dihydro-1H-indol-2-one hydrochloride

• ChemBase ID: 248918
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: N1(C(=O)C(c2c1ccc(c2)C)N)CC.Cl
• Canonical SMILES: CCN1c2ccc(cc2C(C1=O)N)C.Cl
• InChI: InChI=1S/C11H14N2O.ClH/c1-3-13-9-5-4-7(2)6-8(9)10(12)11(13)14;/h4-6,10H,3,12H2,1-2H3;1H
• InChIKey: OQBGOPVMCFUXHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-ethyl-5-methyl-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC Traditional name: 3-amino-1-ethyl-5-methyl-3H-indol-2-one hydrochloride
• Synonyms: 3-amino-1-ethyl-5-methyl-2,3-dihydro-1H-indol-2-one hydrochloride

Database IDs

• PubChem SID: 164304828
• PubChem CID: 71758615

CALCULATED PROPERTIES

• Acid pKa: 14.506043
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0082868
• LogD (pH = 7.4): 0.61418134
• Log P: 0.9843053
• Molar Refractivity: 55.4863 cm^3
• Polarizability: 21.444862 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.344

Product Information

• Purity: 95%