ethyl 4-(1H-indol-3-yl)-2,4-dioxobutanoate

• ChemBase ID: 57821
• Molecular Formular: C14H13NO4
• Molecular Mass: 259.25732
• Monoisotopic Mass: 259.0844579
• SMILES: [nH]1cc(c2c1cccc2)C(=O)CC(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C14H13NO4/c1-2-19-14(18)13(17)7-12(16)10-8-15-11-6-4-3-5-9(10)11/h3-6,8,15H,2,7H2,1H3
• InChIKey: KHBIPUCDJHOGEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(1H-indol-3-yl)-2,4-dioxobutanoate
• IUPAC Traditional name: ethyl 4-(1H-indol-3-yl)-2,4-dioxobutanoate
• Synonyms: Ethyl 4-(1H-indol-3-yl)-2,4-dioxobutanoate

Database IDs

• MDL Number: MFCD01101510
• PubChem SID: 162062584
• PubChem CID: 604155

CALCULATED PROPERTIES

• Acid pKa: 9.826529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5471184
• LogD (pH = 7.4): 2.5455165
• Log P: 2.5471387
• Molar Refractivity: 68.7551 cm^3
• Polarizability: 27.477009 Å^3
• Polar Surface Area: 76.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds