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

• ChemBase ID: 209174
• Molecular Formular: C16H10Br2N2O2
• Molecular Mass: 422.0708
• Monoisotopic Mass: 419.91090157
• SMILES: c1(C2(C(=O)Nc3c2cc(cc3Br)Br)O)c[nH]c2c1cccc2
• Canonical SMILES: Brc1cc(Br)c2c(c1)C(O)(C(=O)N2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H10Br2N2O2/c17-8-5-10-14(12(18)6-8)20-15(21)16(10,22)11-7-19-13-4-2-1-3-9(11)13/h1-7,19,22H,(H,20,21)
• InChIKey: XZWKRBISYYUQLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265084
• PubChem CID: 3317772

CALCULATED PROPERTIES

• Acid pKa: 10.89178
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.6548686
• LogD (pH = 7.4): 3.6547341
• Log P: 3.6548705
• Molar Refractivity: 92.0335 cm^3
• Polarizability: 35.49298 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