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

• ChemBase ID: 123261
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1(C(=O)C(c2c1cccc2)N)CC
• Canonical SMILES: CCN1c2ccccc2C(C1=O)N
• InChI: InChI=1S/C10H12N2O/c1-2-12-8-6-4-3-5-7(8)9(11)10(12)13/h3-6,9H,2,11H2,1H3
• InChIKey: PNRCXKLDZREYFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1105068-64-1
• MDL Number: MFCD10007823
• PubChem SID: 162217614
• PubChem CID: 42648494

CALCULATED PROPERTIES

• Acid pKa: 14.410405
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4928019
• LogD (pH = 7.4): 0.1188063
• Log P: 0.47088397
• Molar Refractivity: 50.4451 cm^3
• Polarizability: 19.680084 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true