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

• ChemBase ID: 209555
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: c1(C2(C(=O)Nc3c2cccc3)O)c([nH]c2c1cccc2)C
• Canonical SMILES: Cc1[nH]c2c(c1C1(O)C(=O)Nc3c1cccc3)cccc2
• InChI: InChI=1S/C17H14N2O2/c1-10-15(11-6-2-4-8-13(11)18-10)17(21)12-7-3-5-9-14(12)19-16(17)20/h2-9,18,21H,1H3,(H,19,20)
• InChIKey: QIVBMXLBQKXGFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265465
• PubChem CID: 4555359

CALCULATED PROPERTIES

• Acid pKa: 11.219032
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.3169258
• LogD (pH = 7.4): 2.3168614
• Log P: 2.3169265
• Molar Refractivity: 81.9376 cm^3
• Polarizability: 31.65603 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds