5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 190428
• Molecular Formular: C18H16BrNO5
• Molecular Mass: 406.22734
• Monoisotopic Mass: 405.02118462
• SMILES: C1(C(=O)Nc2c1cc(cc2)Br)(CC(=O)c1cc(c(cc1)OC)OC)O
• Canonical SMILES: COc1cc(ccc1OC)C(=O)CC1(O)C(=O)Nc2c1cc(Br)cc2
• InChI: InChI=1S/C18H16BrNO5/c1-24-15-6-3-10(7-16(15)25-2)14(21)9-18(23)12-8-11(19)4-5-13(12)20-17(18)22/h3-8,23H,9H2,1-2H3,(H,20,22)
• InChIKey: HVIMPSAVGIWBBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one

Database IDs

• PubChem SID: 164246338
• PubChem CID: 2898255

CALCULATED PROPERTIES

• Acid pKa: 11.228988
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.355494
• LogD (pH = 7.4): 2.355431
• Log P: 2.3554947
• Molar Refractivity: 96.0381 cm^3
• Polarizability: 36.345497 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds