QW9

[2-(4-methyl-1H-indol-3-yl)-1H-imidazol-5-yl](3,4,5-trimethoxyphenyl)methanone

Created:	2018-01-17
Last modified:	2019-07-10

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1 entries where QW9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	21

2D diagram of QW9

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Chemical Component Summary
Name	[2-(4-methyl-1H-indol-3-yl)-1H-imidazol-5-yl](3,4,5-trimethoxyphenyl)methanone
Systematic Name (OpenEye OEToolkits)	[2-(4-methyl-1~{H}-indol-3-yl)-1~{H}-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
Formula	C₂₂ H₂₁ N₃ O₄
Molecular Weight	391.42
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(c(c(OC)cc(c1)C(=O)c2cnc(n2)c4c3c(cccc3nc4)C)OC)OC
SMILES	CACTVS	3.385	COc1cc(cc(OC)c1OC)C(=O)c2[nH]c(nc2)c3c[nH]c4cccc(C)c34
SMILES	OpenEye OEToolkits	2.0.6	Cc1cccc2c1c(c[nH]2)c3[nH]c(cn3)C(=O)c4cc(c(c(c4)OC)OC)OC
Canonical SMILES	CACTVS	3.385	COc1cc(cc(OC)c1OC)C(=O)c2[nH]c(nc2)c3c[nH]c4cccc(C)c34
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1cccc2c1c(c[nH]2)c3[nH]c(cn3)C(=O)c4cc(c(c(c4)OC)OC)OC
InChI	InChI	1.03	InChI=1S/C22H21N3O4/c1-12-6-5-7-15-19(12)14(10-23-15)22-24-11-16(25-22)20(26)13-8-17(27-2)21(29-4)18(9-13)28-3/h5-11,23H,1-4H3,(H,24,25)
InChIKey	InChI	1.03	PDOCIQUPMPPJRM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	138454919

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.