5,7-dibromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 208351
• Molecular Formular: C17H12Br2N2O2
• Molecular Mass: 436.09738
• Monoisotopic Mass: 433.92655163
• SMILES: C1(c2c([nH]c3c2cccc3)C)(C(=O)Nc2c1cc(cc2Br)Br)O
• Canonical SMILES: Brc1cc(Br)c2c(c1)C(O)(C(=O)N2)c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C17H12Br2N2O2/c1-8-14(10-4-2-3-5-13(10)20-8)17(23)11-6-9(18)7-12(19)15(11)21-16(17)22/h2-7,20,23H,1H3,(H,21,22)
• InChIKey: KDIWJQOVRFOCBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dibromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5,7-dibromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1H-indol-2-one

Database IDs

• PubChem SID: 164264261
• PubChem CID: 4221614

CALCULATED PROPERTIES

• Acid pKa: 10.894812
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.85443
• LogD (pH = 7.4): 3.8542964
• Log P: 3.8544316
• Molar Refractivity: 97.1832 cm^3
• Polarizability: 37.234356 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