methyl 6-ethoxy-1H-indole-2-carboxylate

• ChemBase ID: 59327
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: c1([nH]c2c(c1)ccc(c2)OCC)C(=O)OC
• Canonical SMILES: CCOc1ccc2c(c1)[nH]c(c2)C(=O)OC
• InChI: InChI=1S/C12H13NO3/c1-3-16-9-5-4-8-6-11(12(14)15-2)13-10(8)7-9/h4-7,13H,3H2,1-2H3
• InChIKey: IWNHHFCVZHYLBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-ethoxy-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 6-ethoxy-1H-indole-2-carboxylate
• Synonyms: Methyl 6-ethoxy-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD04967028
• PubChem SID: 162064090
• PubChem CID: 4715067

CALCULATED PROPERTIES

• Acid pKa: 11.197743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1946218
• LogD (pH = 7.4): 2.194562
• Log P: 2.1946225
• Molar Refractivity: 60.2591 cm^3
• Polarizability: 24.31666 Å^3
• Polar Surface Area: 51.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false