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

• ChemBase ID: 208305
• Molecular Formular: C18H15BrN2O2
• Molecular Mass: 371.2279
• Monoisotopic Mass: 370.03168973
• SMILES: C1(c2c[nH]c3c2cccc3)(C(=O)N(c2c1cc(cc2)Br)CC)O
• Canonical SMILES: CCN1c2ccc(cc2C(C1=O)(O)c1c[nH]c2c1cccc2)Br
• InChI: InChI=1S/C18H15BrN2O2/c1-2-21-16-8-7-11(19)9-13(16)18(23,17(21)22)14-10-20-15-6-4-3-5-12(14)15/h3-10,20,23H,2H2,1H3
• InChIKey: DIGOTGCFXABMLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264215
• PubChem CID: 2946150

CALCULATED PROPERTIES

• Acid pKa: 11.253923
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.106991
• LogD (pH = 7.4): 3.106931
• Log P: 3.1069918
• Molar Refractivity: 92.2752 cm^3
• Polarizability: 36.24849 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