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

• ChemBase ID: 194797
• Molecular Formular: C17H14BrNO4
• Molecular Mass: 376.20136
• Monoisotopic Mass: 375.01061993
• SMILES: C1(C(=O)Nc2c1cc(cc2)Br)(CC(=O)c1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)C(=O)CC1(O)C(=O)Nc2c1cc(Br)cc2
• InChI: InChI=1S/C17H14BrNO4/c1-23-12-4-2-3-10(7-12)15(20)9-17(22)13-8-11(18)5-6-14(13)19-16(17)21/h2-8,22H,9H2,1H3,(H,19,21)
• InChIKey: IKFMJNOEASPXEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250707
• PubChem CID: 2928767

CALCULATED PROPERTIES

• Acid pKa: 11.132838
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.513165
• LogD (pH = 7.4): 2.5130863
• Log P: 2.5131662
• Molar Refractivity: 89.5749 cm^3
• Polarizability: 33.786366 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds