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

• ChemBase ID: 118383
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1(C(=O)Cc2c1ccc(c2)N)CC
• Canonical SMILES: CCN1C(=O)Cc2c1ccc(c2)N
• InChI: InChI=1S/C10H12N2O/c1-2-12-9-4-3-8(11)5-7(9)6-10(12)13/h3-5H,2,6,11H2,1H3
• InChIKey: PYVVLSILSIVNQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09907210
• PubChem SID: 162091187
• PubChem CID: 22692471

CALCULATED PROPERTIES

• Acid pKa: 13.728719
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.45497826
• LogD (pH = 7.4): 0.4638833
• Log P: 0.46399826
• Molar Refractivity: 52.1498 cm^3
• Polarizability: 19.294693 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.88

Product Information

• Purity: 95+%