2DH

[5-methoxy-2-({[4-(trifluoromethyl)phenyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid

Created:	2013-09-25
Last modified:	2014-08-27

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1 entries where 2DH is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	16

2D diagram of 2DH

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Chemical Component Summary
Name	[5-methoxy-2-({[4-(trifluoromethyl)phenyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid
Systematic Name (OpenEye OEToolkits)	2-[5-methoxy-2-[[4-(trifluoromethyl)phenyl]sulfonylcarbamoyl]indol-1-yl]ethanoic acid
Formula	C₁₉ H₁₅ F₃ N₂ O₆ S
Molecular Weight	456.392
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1ccc(cc1)S(=O)(=O)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
SMILES	CACTVS	3.385	COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(cc3)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)c3ccc(cc3)C(F)(F)F
Canonical SMILES	CACTVS	3.385	COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(cc3)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.7.6	COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)c3ccc(cc3)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C19H15F3N2O6S/c1-30-13-4-7-15-11(8-13)9-16(24(15)10-17(25)26)18(27)23-31(28,29)14-5-2-12(3-6-14)19(20,21)22/h2-9H,10H2,1H3,(H,23,27)(H,25,26)
InChIKey	InChI	1.03	DLVZBWPTLGVTNH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	77003885

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