ethyl 2-(5-methoxy-1H-indol-3-yl)-2-oxoacetate

• ChemBase ID: 39894
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)c1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C13H13NO4/c1-3-18-13(16)12(15)10-7-14-11-5-4-8(17-2)6-9(10)11/h4-7,14H,3H2,1-2H3
• InChIKey: KAVIIWPDSFYACO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-methoxy-1H-indol-3-yl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(5-methoxy-1H-indol-3-yl)-2-oxoacetate
• Synonyms: 3-[Ethoxy(oxo)acetyl]-5-methoxy-1H-indole; Ethyl (5-methoxy-1H-indol-3-yl)glyoxylate; Ethyl (5-methoxy-1H-indol-3-yl)(oxo)acetate; Ethyl 2-(5-methoxy-1H-indol-3-yl)-2-oxoacetate

Database IDs

• CAS Number: 14771-33-6
• MDL Number: MFCD06200915
• PubChem SID: 161003201
• PubChem CID: 2763354

CALCULATED PROPERTIES

• Acid pKa: 12.240033
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1676135
• LogD (pH = 7.4): 2.1676075
• Log P: 2.1676135
• Molar Refractivity: 65.3231 cm^3
• Polarizability: 26.234875 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220 °C; 218-220°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%