W0T

(2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecakis(fluoranyl)heptanoylamino]propanoic acid

Created: 2016-02-18
Last modified:  2017-02-08

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count1
Bond Count48
Aromatic Bond Count10
2D diagram of W0T
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Chemical Component Summary

Name(2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecakis(fluoranyl)heptanoylamino]propanoic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecakis(fluoranyl)heptanoylamino]propanoic acid
FormulaC18 H11 F13 N2 O3
Molecular Weight550.271
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
SMILESOpenEye OEToolkits2.0.4c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Canonical SMILESCACTVS3.385 OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Canonical SMILESOpenEye OEToolkits2.0.4 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChIInChI1.03 InChI=1S/C18H11F13N2O3/c19-13(20,14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31)12(36)33-10(11(34)35)5-7-6-32-9-4-2-1-3-8(7)9/h1-4,6,10,32H,5H2,(H,33,36)(H,34,35)/t10-/m0/s1
InChIKeyInChI1.03 VIATWFKQWKXLPP-JTQLQIEISA-N

Related Resource References

Resource NameReference
PubChem 124081155