QYY

4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

Created: 2020-01-15
Last modified:  2020-05-06

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count0
Bond Count68
Aromatic Bond Count17
2D diagram of QYY
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Chemical Component Summary

Name4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
Systematic Name (OpenEye OEToolkits)4-[2-(2,6-dimethylphenoxy)-5-ethylsulfonyl-phenyl]-~{N}-ethyl-6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridine-2-carboxamide
FormulaC27 H29 N3 O5 S
Molecular Weight507.601
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1c(c(cc(c1)S(CC)(=O)=O)C3=CN(C(c2nc(cc23)C(NCC)=O)=O)C)Oc4c(C)cccc4C
SMILESCACTVS3.385CCNC(=O)c1[nH]c2C(=O)N(C)C=C(c2c1)c3cc(ccc3Oc4c(C)cccc4C)[S](=O)(=O)CC
SMILESOpenEye OEToolkits2.0.7CCNC(=O)c1cc2c([nH]1)C(=O)N(C=C2c3cc(ccc3Oc4c(cccc4C)C)S(=O)(=O)CC)C
Canonical SMILESCACTVS3.385 CCNC(=O)c1[nH]c2C(=O)N(C)C=C(c2c1)c3cc(ccc3Oc4c(C)cccc4C)[S](=O)(=O)CC
Canonical SMILESOpenEye OEToolkits2.0.7 CCNC(=O)c1cc2c([nH]1)C(=O)N(C=C2c3cc(ccc3Oc4c(cccc4C)C)S(=O)(=O)CC)C
InChIInChI1.03 InChI=1S/C27H29N3O5S/c1-6-28-26(31)22-14-20-21(15-30(5)27(32)24(20)29-22)19-13-18(36(33,34)7-2)11-12-23(19)35-25-16(3)9-8-10-17(25)4/h8-15,29H,6-7H2,1-5H3,(H,28,31)
InChIKeyInChI1.03 OPEBMJVHBSSVLY-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 146027046