T0L

4-(4-chloranyl-3-cyano-phenyl)-1~{H}-indole-6-carboxylic acid

Created:2022-12-20
Last modified:  2024-01-10

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Chemical Details

Formal Charge0
Atom Count30
Chiral Atom Count0
Bond Count32
Aromatic Bond Count16
2D diagram of T0L

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Chemical Component Summary

Name4-(4-chloranyl-3-cyano-phenyl)-1~{H}-indole-6-carboxylic acid
Systematic Name (OpenEye OEToolkits)4-(4-chloranyl-3-cyano-phenyl)-1~{H}-indole-6-carboxylic acid
FormulaC16 H9 Cl N2 O2
Molecular Weight296.708
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385OC(=O)c1cc2[nH]ccc2c(c1)c3ccc(Cl)c(c3)C#N
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1c2cc(cc3c2cc[nH]3)C(=O)O)C#N)Cl
Canonical SMILESCACTVS3.385 OC(=O)c1cc2[nH]ccc2c(c1)c3ccc(Cl)c(c3)C#N
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(c(cc1c2cc(cc3c2cc[nH]3)C(=O)O)C#N)Cl
InChIInChI1.06 InChI=1S/C16H9ClN2O2/c17-14-2-1-9(5-11(14)8-18)13-6-10(16(20)21)7-15-12(13)3-4-19-15/h1-7,19H,(H,20,21)
InChIKeyInChI1.06 LOEVXPKFXLHBHC-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 169501675