3-hydroxy-3-[2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 189930
• Molecular Formular: C19H13NO5
• Molecular Mass: 335.31022
• Monoisotopic Mass: 335.07937252
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)CC1(C(=O)Nc2c1cccc2)O
• Canonical SMILES: O=C(c1cc2ccccc2oc1=O)CC1(O)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C19H13NO5/c21-15(12-9-11-5-1-4-8-16(11)25-17(12)22)10-19(24)13-6-2-3-7-14(13)20-18(19)23/h1-9,24H,10H2,(H,20,23)
• InChIKey: CNLXOCOMKXOPAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-[2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl]-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]-1H-indol-2-one

Database IDs

• PubChem SID: 164245840
• PubChem CID: 2915052

CALCULATED PROPERTIES

• Acid pKa: 11.522837
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0714192
• LogD (pH = 7.4): 2.0713875
• Log P: 2.0714197
• Molar Refractivity: 90.2021 cm^3
• Polarizability: 33.840534 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds