5-Methoxy-2-Methyl-1-(1-Oxo-3-Phenyl-2-Propen-1-Yl)-1H-Indole-3-Aceticacid
[CAS# 20168-99-4]

Identification

• Classification: API >> Antipyretic analgesics >> Non-steroidal anti-inflammatory drugs
• Name: 5-Methoxy-2-Methyl-1-(1-Oxo-3-Phenyl-2-Propen-1-Yl)-1H-Indole-3-Aceticacid
• Synonyms: 2-[5-Methoxy-2-Methyl-1-[(E)-1-Oxo-3-Phenylprop-2-Enyl]-3-Indolyl]Acetic Acid; 2-[5-Methoxy-2-Methyl-1-[(E)-3-Phenylacryloyl]Indol-3-Yl]Acetic Acid; 2-[5-Methoxy-2-Methyl-1-[(E)-3-Phenylprop-2-Enoyl]Indol-3-Yl]Ethanoic Acid
• Molecular Formula: C₂₁H₁₉NO₄
• Molecular Weight: 349.39
• CAS Registry Number: 20168-99-4
• EINECS: 243-555-6
• SMILES: C1=C(OC)C=CC2=C1C(=C(C)[N]2C(\C=C\C3=CC=CC=C3)=O)CC(O)=O
• InChI: 1S/C21H19NO4/c1-14-17(13-21(24)25)18-12-16(26-2)9-10-19(18)22(14)20(23)11-8-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,24,25)/b11-8+
• InChIKey: NKPPORKKCMYYTO-DHZHZOJOSA-N

Properties

• Density: 1.195g/cm³ (Cal.)
• Boiling point: 488.001°C at 760 mmHg (Cal.)
• Flash point: 248.934°C (Cal.)

References

• (1): Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493