T3I

4-(4-chlorophenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide

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

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1 entries where T3I is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	16

2D diagram of T3I

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Chemical Component Summary
Name	4-(4-chlorophenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide
Systematic Name (OpenEye OEToolkits)	4-(4-chlorophenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide
Formula	C₁₈ H₁₈ Cl N₃ O₃ S
Molecular Weight	391.872
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN(C)[S](=O)(=O)NC(=O)c1cc(c2ccc(Cl)cc2)c3cc[nH]c3c1C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc(c2c1[nH]cc2)c3ccc(cc3)Cl)C(=O)NS(=O)(=O)N(C)C
Canonical SMILES	CACTVS	3.385	CN(C)[S](=O)(=O)NC(=O)c1cc(c2ccc(Cl)cc2)c3cc[nH]c3c1C
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc(c2c1[nH]cc2)c3ccc(cc3)Cl)C(=O)NS(=O)(=O)N(C)C
InChI	InChI	1.06	InChI=1S/C18H18ClN3O3S/c1-11-15(18(23)21-26(24,25)22(2)3)10-16(14-8-9-20-17(11)14)12-4-6-13(19)7-5-12/h4-10,20H,1-3H3,(H,21,23)
InChIKey	InChI	1.06	KVLWDVXAVQTEGW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	169501680

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.