RCSB PDB - QN5 Ligand Summary Page

QN5

2-(2-methyl-1~{H}-indol-3-yl)ethanoic acid

Created: 2020-07-08
Last modified:  2021-05-19

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Chemical Details

Formal Charge0
Atom Count25
Chiral Atom Count0
Bond Count26
Aromatic Bond Count10
2D diagram of QN5

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Chemical Component Summary

Name2-(2-methyl-1~{H}-indol-3-yl)ethanoic acid
Synonyms2-Methylindole-3-acetic acid
Systematic Name (OpenEye OEToolkits)2-(2-methyl-1~{H}-indol-3-yl)ethanoic acid
FormulaC11 H11 N O2
Molecular Weight189.211
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1[nH]c2ccccc2c1CC(O)=O
SMILESOpenEye OEToolkits2.0.7Cc1c(c2ccccc2[nH]1)CC(=O)O
Canonical SMILESCACTVS3.385 Cc1[nH]c2ccccc2c1CC(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(c2ccccc2[nH]1)CC(=O)O
InChIInChI1.03 InChI=1S/C11H11NO2/c1-7-9(6-11(13)14)8-4-2-3-5-10(8)12-7/h2-5,12H,6H2,1H3,(H,13,14)
InChIKeyInChI1.03 QJNNHJVSQUUHHE-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 589107
ChEMBL CHEMBL312858
CCDC/CSD CUVQAL
COD 2101958