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

• ChemBase ID: 248675
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: N1(C(=O)C(c2c1ccc(c2)CC)N)C.Cl
• Canonical SMILES: CCc1ccc2c(c1)C(N)C(=O)N2C.Cl
• InChI: InChI=1S/C11H14N2O.ClH/c1-3-7-4-5-9-8(6-7)10(12)11(14)13(9)2;/h4-6,10H,3,12H2,1-2H3;1H
• InChIKey: QFOQPGOKRIXIII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164304585
• PubChem CID: 71758558

CALCULATED PROPERTIES

• Acid pKa: 14.495708
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.91638166
• LogD (pH = 7.4): 0.7045714
• Log P: 1.0720661
• Molar Refractivity: 55.3387 cm^3
• Polarizability: 21.444176 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.344

Product Information

• Purity: 95%