YXA

5-[(6-bromo-1H-indol-1-yl)methyl]-2-methylfuran-3-carboxylic acid

Created:	2021-04-05
Last modified:	2021-06-23

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2 entries where YXA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	0
Bond Count	34
Aromatic Bond Count	15

2D diagram of YXA

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Chemical Component Summary
Name	5-[(6-bromo-1H-indol-1-yl)methyl]-2-methylfuran-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)	5-[(6-bromanylindol-1-yl)methyl]-2-methyl-furan-3-carboxylic acid
Formula	C₁₅ H₁₂ Br N O₃
Molecular Weight	334.165
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(=O)c1cc(Cn2ccc3ccc(Br)cc32)oc1C
SMILES	CACTVS	3.385	Cc1oc(Cn2ccc3ccc(Br)cc23)cc1C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc(o1)Cn2ccc3c2cc(cc3)Br)C(=O)O
Canonical SMILES	CACTVS	3.385	Cc1oc(Cn2ccc3ccc(Br)cc23)cc1C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc(o1)Cn2ccc3c2cc(cc3)Br)C(=O)O
InChI	InChI	1.03	InChI=1S/C15H12BrNO3/c1-9-13(15(18)19)7-12(20-9)8-17-5-4-10-2-3-11(16)6-14(10)17/h2-7H,8H2,1H3,(H,18,19)
InChIKey	InChI	1.03	XCOVJISMCVGULK-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	62047230

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