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

• ChemBase ID: 210873
• Molecular Formular: C19H18N2O2
• Molecular Mass: 306.35842
• Monoisotopic Mass: 306.13682783
• SMILES: C1(c2c([nH]c3c2cccc3)C)(C(=O)N(c2c1cccc2)CC)O
• Canonical SMILES: CCN1c2ccccc2C(C1=O)(O)c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C19H18N2O2/c1-3-21-16-11-7-5-9-14(16)19(23,18(21)22)17-12(2)20-15-10-6-4-8-13(15)17/h4-11,20,23H,3H2,1-2H3
• InChIKey: YHTJGAUUXSHCDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266783
• PubChem CID: 3835624

CALCULATED PROPERTIES

• Acid pKa: 11.310888
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5377998
• LogD (pH = 7.4): 2.5377471
• Log P: 2.5378006
• Molar Refractivity: 89.8021 cm^3
• Polarizability: 35.345985 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