3-[(3-hydroxyphenyl)methyl]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 223931
• Molecular Formular: C15H13NO2
• Molecular Mass: 239.26922
• Monoisotopic Mass: 239.09462866
• SMILES: C1(=O)Nc2c(C1Cc1cc(O)ccc1)cccc2
• Canonical SMILES: Oc1cccc(c1)CC1C(=O)Nc2c1cccc2
• InChI: InChI=1S/C15H13NO2/c17-11-5-3-4-10(8-11)9-13-12-6-1-2-7-14(12)16-15(13)18/h1-8,13,17H,9H2,(H,16,18)
• InChIKey: ASRYUDWOWCSVEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-hydroxyphenyl)methyl]-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-[(3-hydroxyphenyl)methyl]-1,3-dihydroindol-2-one

Database IDs

• PubChem SID: 164279841
• PubChem CID: 49652599

CALCULATED PROPERTIES

• Acid pKa: 9.462534
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8897967
• LogD (pH = 7.4): 2.8861213
• Log P: 2.8898437
• Molar Refractivity: 70.8363 cm^3
• Polarizability: 26.513834 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds