5-Ethoxycarbonyl SU 5402 Methyl Ester

Base Information

• Chemical Name: 5-Ethoxycarbonyl SU 5402 Methyl Ester
• CAS No.: 258831-76-4
• Molecular Formula: C21H22N2O5
• Molecular Weight: 382.4
• DSSTox Substance ID: DTXSID10741295
• Wikidata: Q82687871
• Mol file: 258831-76-4.mol

Synonyms:5-Ethoxycarbonyl SU 5402 Methyl Ester;258831-76-4;ethyl 4-(3-methoxy-3-oxopropyl)-3-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate;SCHEMBL6406125;DTXSID10741295;DSTXIRZFJURXBU-PTNGSMBKSA-N;2-[(1,2-Dihydro-2-oxo-3H-indol-3-ylidene)methyl]-5-(ethoxycarbonyl)-4-methyl-1H-pyrrole-3-propanoic Acid Methyl Ester;J-016161;Ethyl 4-(3-methoxy-3-oxopropyl)-3-methyl-5-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate

Chemical Property of 5-Ethoxycarbonyl SU 5402 Methyl Ester

Chemical Property:

• PKA: 12.38±0.20(Predicted)
• Solubility.: Chloroform, Methanol
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 382.15287181
• Heavy Atom Count: 28
• Complexity: 647

Purity/Quality:

95% ^*data from raw suppliers

5-Ethoxycarbonyl SU 5402 methyl ester ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCOC(=O)C1=C(C(=C(N1)C=C2C3=CC=CC=C3NC2=O)CCC(=O)OC)C
• Isomeric SMILES: CCOC(=O)C1=C(C(=C(N1)/C=C\2/C3=CC=CC=C3NC2=O)CCC(=O)OC)C
• Uses: An intermediate in the production of SU 5402