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

• ChemBase ID: 190585
• Molecular Formular: C17H15NO4
• Molecular Mass: 297.3053
• Monoisotopic Mass: 297.10010797
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)c1c(O)cccc1)O
• Canonical SMILES: Oc1ccccc1C(=O)CC1(O)c2ccccc2N(C1=O)C
• InChI: InChI=1S/C17H15NO4/c1-18-13-8-4-3-7-12(13)17(22,16(18)21)10-15(20)11-6-2-5-9-14(11)19/h2-9,19,22H,10H2,1H3
• InChIKey: HSYLWSWQNACGOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246495
• PubChem CID: 2900029

CALCULATED PROPERTIES

• Acid pKa: 10.069463
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1125739
• LogD (pH = 7.4): 2.1116629
• Log P: 2.1125855
• Molar Refractivity: 80.5857 cm^3
• Polarizability: 30.879356 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds