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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1 entries where T0L is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	0
Bond Count	32
Aromatic Bond Count	16

2D diagram of T0L

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Chemical Component Summary
Name	4-(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
Formula	C₁₆ H₉ Cl N₂ O₂
Molecular Weight	296.708
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)c1cc2[nH]ccc2c(c1)c3ccc(Cl)c(c3)C#N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1c2cc(cc3c2cc[nH]3)C(=O)O)C#N)Cl
Canonical SMILES	CACTVS	3.385	OC(=O)c1cc2[nH]ccc2c(c1)c3ccc(Cl)c(c3)C#N
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1c2cc(cc3c2cc[nH]3)C(=O)O)C#N)Cl
InChI	InChI	1.06	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)
InChIKey	InChI	1.06	LOEVXPKFXLHBHC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	169501675

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