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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Chemical Details

Formal Charge0
Atom Count39
Chiral Atom Count0
Bond Count42
Aromatic Bond Count12
2D diagram of CDQ

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Chemical Component Summary

Name6-[(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
FormulaC18 H14 Cl N O5
Molecular Weight359.76
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c2c(ccc1OCCOc12)CN4c3ccc(Cl)cc3CC4=O
SMILESCACTVS3.370OC(=O)c1c(CN2C(=O)Cc3cc(Cl)ccc23)ccc4OCCOc14
SMILESOpenEye OEToolkits1.7.0c1cc2c(cc1Cl)CC(=O)N2Cc3ccc4c(c3C(=O)O)OCCO4
Canonical SMILESCACTVS3.370 OC(=O)c1c(CN2C(=O)Cc3cc(Cl)ccc23)ccc4OCCOc14
Canonical SMILESOpenEye OEToolkits1.7.0 c1cc2c(cc1Cl)CC(=O)N2Cc3ccc4c(c3C(=O)O)OCCO4
InChIInChI1.03 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)
InChIKeyInChI1.03 KBLBOZBAVQRJSU-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 51049647