2-(5-ethyl-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetic acid

• ChemBase ID: 258952
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: N1(C(=O)C(=O)c2c1ccc(c2)CC)CC(=O)O
• Canonical SMILES: CCc1ccc2c(c1)C(=O)C(=O)N2CC(=O)O
• InChI: InChI=1S/C12H11NO4/c1-2-7-3-4-9-8(5-7)11(16)12(17)13(9)6-10(14)15/h3-5H,2,6H2,1H3,(H,14,15)
• InChIKey: FWOZWOSEGWGXMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-ethyl-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetic acid
• IUPAC Traditional name: (5-ethyl-2,3-dioxoindol-1-yl)acetic acid
• Synonyms: 2-(5-ethyl-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD08899412
• PubChem SID: 164314862
• PubChem CID: 16777501

CALCULATED PROPERTIES

• Acid pKa: 3.5200634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7207946
• LogD (pH = 7.4): -2.117713
• Log P: 1.251583
• Molar Refractivity: 59.3177 cm^3
• Polarizability: 22.402996 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 1.311

Product Information

• Purity: 95%