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Home> Encyclopedia > Hot Product Listed 1   > 1H-Indole-2-carboxylicacid,5-ethyl-,methylester(9CI)
796870-93-4 structure

1H-Indole-2-carboxylicacid,5-ethyl-,methylester(9CI)

Iupac Name:methyl 5-ethyl-1H-indole-2-carboxylate
CAS No.:796870-93-4
Molecular Weight:203.241
Molecular Formula:C12H13NO2 (isomer)
Names and Identifiers
Synonyms

1h-indole-2-carboxylic acid, 5-ethyl-, methyl ester (9ci) AK462435 AKOS027416250 methyl 5-ethyl-1h-indole-2-carboxylate methyl 5-ethylindole-2-carboxylate PJFWRKPQGRNTNF-UHFFFAOYSA-N SCHEMBL6517075

Inchi
InChI=1S/C12H13NO2/c1-3-8-4-5-10-9(6-8)7-11(13-10)12(14)15-2/h4-7,13H,3H2,1-2H3
InChkey
PJFWRKPQGRNTNF-UHFFFAOYSA-N
Canonical Smiles
CCC1=CC2=C(C=C1)NC(=C2)C(=O)OC
Computational chemical data
  • Molecular Weight:203.241g/mol
  • Molecular Formula:C12H13NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.2
  • Exact Mass:203.095
  • Monoisotopic Mass:203.095
  • Complexity:242
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:42.1A^2
  • Heavy Atom Count:15
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQAAAADAiBngIyyPLJlACo AyTyTASCgCAnAiAImSGwbNgKJvLAtbmFMQhk0AHY6YeY2eGeCAACAAACAAAQAAQAAAQAAAAAAAAA AA==
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