ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate

• ChemBase ID: 36008
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: c1(ccc2[nH]c(c(c2c1)C)C(=O)OCC)OCC
• Canonical SMILES: CCOc1ccc2c(c1)c(C)c([nH]2)C(=O)OCC
• InChI: InChI=1S/C14H17NO3/c1-4-17-10-6-7-12-11(8-10)9(3)13(15-12)14(16)18-5-2/h6-8,15H,4-5H2,1-3H3
• InChIKey: CHRRRAKWNZUILO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate
• Synonyms: Ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD03692952
• PubChem SID: 160999315
• PubChem CID: 4777692

CALCULATED PROPERTIES

• Acid pKa: 12.753219
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.064852
• LogD (pH = 7.4): 3.0648503
• Log P: 3.064852
• Molar Refractivity: 70.0489 cm^3
• Polarizability: 27.925774 Å^3
• Polar Surface Area: 51.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false