CDQ

6-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Created:	2010-07-05
Last modified:	2011-06-04

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1 entries where CDQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	12

2D diagram of CDQ

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Chemical Component Summary
Name	6-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Systematic Name (OpenEye OEToolkits)	6-[(5-chloro-2-oxo-3H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Formula	C₁₈ H₁₄ Cl N O₅
Molecular Weight	359.76
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c2c(ccc1OCCOc12)CN4c3ccc(Cl)cc3CC4=O
SMILES	CACTVS	3.370	OC(=O)c1c(CN2C(=O)Cc3cc(Cl)ccc23)ccc4OCCOc14
SMILES	OpenEye OEToolkits	1.7.0	c1cc2c(cc1Cl)CC(=O)N2Cc3ccc4c(c3C(=O)O)OCCO4
Canonical SMILES	CACTVS	3.370	OC(=O)c1c(CN2C(=O)Cc3cc(Cl)ccc23)ccc4OCCOc14
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc2c(cc1Cl)CC(=O)N2Cc3ccc4c(c3C(=O)O)OCCO4
InChI	InChI	1.03	InChI=1S/C18H14ClNO5/c19-12-2-3-13-11(7-12)8-15(21)20(13)9-10-1-4-14-17(16(10)18(22)23)25-6-5-24-14/h1-4,7H,5-6,8-9H2,(H,22,23)
InChIKey	InChI	1.03	KBLBOZBAVQRJSU-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	51049647

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