AOU

(2E)-3-{3-[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazole-4-carbonyl]-1-methyl-1H-indol-7-yl}prop-2-enoic acid

Created: 2018-11-13
Last modified:  2019-10-30

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count0
Bond Count56
Aromatic Bond Count21
2D diagram of AOU
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Chemical Component Summary

Name(2E)-3-{3-[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazole-4-carbonyl]-1-methyl-1H-indol-7-yl}prop-2-enoic acid
Systematic Name (OpenEye OEToolkits)(~{E})-3-[3-[[3-[2,6-bis(chloranyl)phenyl]-5-propan-2-yl-1,2-oxazol-4-yl]carbonyl]-1-methyl-indol-7-yl]prop-2-enoic acid
FormulaC25 H20 Cl2 N2 O4
Molecular Weight483.343
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c4cc(c(c3noc(c3C(c1cn(c2c1cccc2[C@H]=CC(O)=O)C)=O)C(C)C)c(c4)Cl)Cl
SMILESCACTVS3.385CC(C)c1onc(c2c(Cl)cccc2Cl)c1C(=O)c3cn(C)c4c(cccc34)C=CC(O)=O
SMILESOpenEye OEToolkits2.0.6CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)C(=O)c3cn(c4c3cccc4C=CC(=O)O)C
Canonical SMILESCACTVS3.385 CC(C)c1onc(c2c(Cl)cccc2Cl)c1C(=O)c3cn(C)c4c(cccc34)/C=C/C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)C(=O)c3cn(c4c3cccc4/C=C/C(=O)O)C
InChIInChI1.03 InChI=1S/C25H20Cl2N2O4/c1-13(2)25-21(22(28-33-25)20-17(26)8-5-9-18(20)27)24(32)16-12-29(3)23-14(10-11-19(30)31)6-4-7-15(16)23/h4-13H,1-3H3,(H,30,31)/b11-10+
InChIKeyInChI1.03 UIMYWZDHAJEOJS-ZHACJKMWSA-N

Related Resource References

Resource NameReference
PubChem 139582006