3-hydroxy-3-(2-hydroxyphenyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 60122
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: c1ccc2c(c1)NC(=O)C2(O)c1c(cccc1)O
• Canonical SMILES: Oc1ccccc1C1(O)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C14H11NO3/c16-12-8-4-2-6-10(12)14(18)9-5-1-3-7-11(9)15-13(14)17/h1-8,16,18H,(H,15,17)
• InChIKey: YSECVRWSKRIOBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-(2-hydroxyphenyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-hydroxy-3-(2-hydroxyphenyl)-1H-indol-2-one
• Synonyms: 3-Hydroxy-3-(2-hydroxyphenyl)-1,3-dihydro-2H-indol-2-one

Database IDs

• MDL Number: MFCD05670701
• PubChem SID: 162025863
• PubChem CID: 3427196

CALCULATED PROPERTIES

• Acid pKa: 9.706518
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.715011
• LogD (pH = 7.4): 1.7129123
• Log P: 1.7150378
• Molar Refractivity: 67.6823 cm^3
• Polarizability: 25.283895 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false