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

• ChemBase ID: 59004
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c12ccc(cc1c(c([nH]2)C(=O)OCC)C=O)C
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1C=O)cc(cc2)C
• InChI: InChI=1S/C13H13NO3/c1-3-17-13(16)12-10(7-15)9-6-8(2)4-5-11(9)14-12/h4-7,14H,3H2,1-2H3
• InChIKey: DOQMHUCEKZOCLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02257703
• PubChem SID: 162063767
• PubChem CID: 5024706

CALCULATED PROPERTIES

• Acid pKa: 9.18377
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5781386
• LogD (pH = 7.4): 2.5720053
• Log P: 2.5782175
• Molar Refractivity: 65.4211 cm^3
• Polarizability: 25.466791 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false