3-[2-(4-aminophenyl)-2-oxoethyl]-3-hydroxy-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 30224
• Molecular Formular: C16H14N2O3
• Molecular Mass: 282.29396
• Monoisotopic Mass: 282.10044232
• SMILES: C1(C(=O)Nc2c1cccc2)(CC(=O)c1ccc(N)cc1)O
• Canonical SMILES: Nc1ccc(cc1)C(=O)CC1(O)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C16H14N2O3/c17-11-7-5-10(6-8-11)14(19)9-16(21)12-3-1-2-4-13(12)18-15(16)20/h1-8,21H,9,17H2,(H,18,20)
• InChIKey: KFRYAJUTOBAFDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-aminophenyl)-2-oxoethyl]-3-hydroxy-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-[2-(4-aminophenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
• Synonyms: 3-[2-(4-Amino-phenyl)-2-oxo-ethyl]-3-hydroxy-1,3-dihydro-indol-2-one

Database IDs

• MDL Number: MFCD01171251
• PubChem SID: 160993531
• PubChem CID: 359736

CALCULATED PROPERTIES

• Acid pKa: 11.438094
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0722857
• LogD (pH = 7.4): 1.0731086
• Log P: 1.0731587
• Molar Refractivity: 80.1893 cm^3
• Polarizability: 29.566484 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Rare Derivatives of Natural Compounds