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

• ChemBase ID: 210795
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: C1(c2c[nH]c3c2cccc3)(C(=O)N(c2c1cccc2)CC)O
• Canonical SMILES: CCN1c2ccccc2C(C1=O)(O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H16N2O2/c1-2-20-16-10-6-4-8-13(16)18(22,17(20)21)14-11-19-15-9-5-3-7-12(14)15/h3-11,19,22H,2H2,1H3
• InChIKey: BBOQEOHSZQWRTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-hydroxy-3-(1H-indol-3-yl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 1-ethyl-3-hydroxy-3-(1H-indol-3-yl)indol-2-one

Database IDs

• PubChem SID: 164266705
• PubChem CID: 2945308

CALCULATED PROPERTIES

• Acid pKa: 11.304174
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3382385
• LogD (pH = 7.4): 2.338185
• Log P: 2.3382392
• Molar Refractivity: 84.6524 cm^3
• Polarizability: 33.581768 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds