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

• ChemBase ID: 210932
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: C1(c2c([nH]c3c2cccc3)C)(C(=O)N(c2c1cccc2)C(C)C)O
• Canonical SMILES: CC(N1c2ccccc2C(C1=O)(O)c1c(C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H20N2O2/c1-12(2)22-17-11-7-5-9-15(17)20(24,19(22)23)18-13(3)21-16-10-6-4-8-14(16)18/h4-12,21,24H,1-3H3
• InChIKey: VLDRNGBPQHFBNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266842
• PubChem CID: 2949657

CALCULATED PROPERTIES

• Acid pKa: 11.309
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9543748
• LogD (pH = 7.4): 2.954322
• Log P: 2.9543755
• Molar Refractivity: 94.2209 cm^3
• Polarizability: 37.19151 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