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

• ChemBase ID: 210398
• Molecular Formular: C16H11BrN2O2
• Molecular Mass: 343.17474
• Monoisotopic Mass: 342.0003896
• SMILES: c1(C2(C(=O)Nc3c2cc(cc3)Br)O)c[nH]c2c1cccc2
• Canonical SMILES: Brc1ccc2c(c1)C(O)(C(=O)N2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H11BrN2O2/c17-9-5-6-14-11(7-9)16(21,15(20)19-14)12-8-18-13-4-2-1-3-10(12)13/h1-8,18,21H,(H,19,20)
• InChIKey: UHJFGFRUNIVIDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-hydroxy-3-(1H-indol-3-yl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-bromo-3-hydroxy-3-(1H-indol-3-yl)-1H-indol-2-one

Database IDs

• PubChem SID: 164266308
• PubChem CID: 3697725

CALCULATED PROPERTIES

• Acid pKa: 11.16671
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.886117
• LogD (pH = 7.4): 2.8860443
• Log P: 2.8861177
• Molar Refractivity: 84.4107 cm^3
• Polarizability: 32.585255 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