2-ethyl 5-methyl 1H-indole-2,5-dicarboxylate

• ChemBase ID: 796420
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: c1(cc2cc(ccc2[nH]1)C(=O)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)ccc(c2)C(=O)OC
• InChI: InChI=1S/C13H13NO4/c1-3-18-13(16)11-7-9-6-8(12(15)17-2)4-5-10(9)14-11/h4-7,14H,3H2,1-2H3
• InChIKey: DFILAPAOMFUIAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl 5-methyl 1H-indole-2,5-dicarboxylate
• IUPAC Traditional name: 2-ethyl 5-methyl 1H-indole-2,5-dicarboxylate
• Synonyms: 2-Ethyl 5-Methyl 1H-indole-2,5-dicarboxylate

Database IDs

• CAS Number: 884494-66-0

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.485958
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3557668
• LogD (pH = 7.4): 2.3554583
• Log P: 2.3557708
• Molar Refractivity: 65.8212 cm^3
• Polarizability: 26.225985 Å^3
• Polar Surface Area: 68.39 Å^2

PROPERTIES

Product Information

• Purity: 97%