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

• ChemBase ID: 312093
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: c1(c[nH]c2c1cccc2)C(=O)CC(=O)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H11NO4/c1-18-13(17)12(16)6-11(15)9-7-14-10-5-3-2-4-8(9)10/h2-5,7,14H,6H2,1H3
• InChIKey: JZRSMIJNQIYQJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 718603-58-8
• MDL Number: MFCD20503033

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.1903105
• LogD (pH = 7.4): 2.1887107
• Log P: 2.1903307
• Molar Refractivity: 64.0065 cm^3
• Polarizability: 25.638144 Å^3
• Polar Surface Area: 76.23 Å^2
• H Acceptors: 3
• H Donor: 1