2,3-diethyl 1H-indole-2,3-dicarboxylate

• ChemBase ID: 53085
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: c1ccc2c(c1)[nH]c(c2C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c([nH]c2c1cccc2)C(=O)OCC
• InChI: InChI=1S/C14H15NO4/c1-3-18-13(16)11-9-7-5-6-8-10(9)15-12(11)14(17)19-4-2/h5-8,15H,3-4H2,1-2H3
• InChIKey: ACRLQZPDQPXNPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diethyl 1H-indole-2,3-dicarboxylate
• IUPAC Traditional name: 2,3-diethyl 1H-indole-2,3-dicarboxylate
• Synonyms: Diethyl-4-1H-indole-2,3-dicarboxylate; Diethyl 1H-indole-2,3-dicarboxylate

Database IDs

• CAS Number: 128942-88-1
• MDL Number: MFCD12912146
• PubChem SID: 162057848
• PubChem CID: 15112403

CALCULATED PROPERTIES

• Acid pKa: 7.719147
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.710286
• LogD (pH = 7.4): 2.567242
• Log P: 2.7125788
• Molar Refractivity: 70.5698 cm^3
• Polarizability: 28.076097 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%