3-amino-7-ethyl-2,3-dihydro-1H-indol-2-one hydrochloride

• ChemBase ID: 55719
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: N1C(=O)C(c2c1c(ccc2)CC)N.Cl
• Canonical SMILES: CCc1cccc2c1NC(=O)C2N.Cl
• InChI: InChI=1S/C10H12N2O.ClH/c1-2-6-4-3-5-7-8(11)10(13)12-9(6)7;/h3-5,8H,2,11H2,1H3,(H,12,13);1H
• InChIKey: QSVNBPUFLQEIJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-7-ethyl-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC Traditional name: 3-amino-7-ethyl-1,3-dihydroindol-2-one hydrochloride
• Synonyms: 3-Amino-7-ethyl-1,3-dihydro-2H-indol-2-one hydrochloride

Database IDs

• MDL Number: MFCD19103304
• PubChem SID: 162060482
• PubChem CID: 56773720

CALCULATED PROPERTIES

• Acid pKa: 12.750511
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.80219495
• LogD (pH = 7.4): 0.82650363
• Log P: 1.208
• Molar Refractivity: 52.2228 cm^3
• Polarizability: 19.603077 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false