T0X

4-(4-chloranyl-3-cyano-phenyl)-7-methyl-1~{H}-indole-6-carboxylic acid

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

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Chemical Details

Formal Charge0
Atom Count33
Chiral Atom Count0
Bond Count35
Aromatic Bond Count16
2D diagram of T0X

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Chemical Component Summary

Name4-(4-chloranyl-3-cyano-phenyl)-7-methyl-1~{H}-indole-6-carboxylic acid
Systematic Name (OpenEye OEToolkits)4-(4-chloranyl-3-cyano-phenyl)-7-methyl-1~{H}-indole-6-carboxylic acid
FormulaC17 H11 Cl N2 O2
Molecular Weight310.734
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Cc1c2[nH]ccc2c(cc1C(O)=O)c3ccc(Cl)c(c3)C#N
SMILESOpenEye OEToolkits2.0.7Cc1c(cc(c2c1[nH]cc2)c3ccc(c(c3)C#N)Cl)C(=O)O
Canonical SMILESCACTVS3.385 Cc1c2[nH]ccc2c(cc1C(O)=O)c3ccc(Cl)c(c3)C#N
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(cc(c2c1[nH]cc2)c3ccc(c(c3)C#N)Cl)C(=O)O
InChIInChI1.06 InChI=1S/C17H11ClN2O2/c1-9-13(17(21)22)7-14(12-4-5-20-16(9)12)10-2-3-15(18)11(6-10)8-19/h2-7,20H,1H3,(H,21,22)
InChIKeyInChI1.06 WKRMVDGCONSBRA-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 169501678