2,6-dimethyl 1H-indole-2,6-dicarboxylate

• ChemBase ID: 53086
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c1(ccc2c(c1)[nH]c(c2)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]c(c2)C(=O)OC
• InChI: InChI=1S/C12H11NO4/c1-16-11(14)8-4-3-7-5-10(12(15)17-2)13-9(7)6-8/h3-6,13H,1-2H3
• InChIKey: WBAMUOTUHSKBPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl 1H-indole-2,6-dicarboxylate
• IUPAC Traditional name: 2,6-dimethyl 1H-indole-2,6-dicarboxylate
• Synonyms: Dimethyl 1H-indole-2,6-dicarboxylate

Database IDs

• CAS Number: 881040-29-5
• MDL Number: MFCD06653349
• PubChem SID: 162057849
• PubChem CID: 4715254

CALCULATED PROPERTIES

• Acid pKa: 9.462801
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9989214
• LogD (pH = 7.4): 1.995681
• Log P: 1.9989629
• Molar Refractivity: 61.0726 cm^3
• Polarizability: 24.390623 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%