BWC

5-[(Z)-(5-fluoranyl-2-oxidanylidene-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

Created: 2019-03-20
Last modified:  2020-09-02

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count0
Bond Count57
Aromatic Bond Count11
2D diagram of BWC
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Chemical Component Summary

Name5-[(Z)-(5-fluoranyl-2-oxidanylidene-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
Systematic Name (OpenEye OEToolkits)5-[(~{Z})-(5-fluoranyl-2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]-2,4-dimethyl-~{N}-(2-pyrrolidin-1-ylethyl)-1~{H}-pyrrole-3-carboxamide
FormulaC22 H25 F N4 O2
Molecular Weight396.458
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCN4CCCC4
SMILESOpenEye OEToolkits2.0.6Cc1c([nH]c(c1C(=O)NCCN2CCCC2)C)C=C3c4cc(ccc4NC3=O)F
Canonical SMILESCACTVS3.385 Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCN4CCCC4
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1c([nH]c(c1C(=O)NCCN2CCCC2)C)/C=C\3/c4cc(ccc4NC3=O)F
InChIInChI1.03 InChI=1S/C22H25FN4O2/c1-13-19(12-17-16-11-15(23)5-6-18(16)26-21(17)28)25-14(2)20(13)22(29)24-7-10-27-8-3-4-9-27/h5-6,11-12,25H,3-4,7-10H2,1-2H3,(H,24,29)(H,26,28)/b17-12-
InChIKeyInChI1.03 SRSGVKWWVXWSJT-ATVHPVEESA-N

Related Resource References

Resource NameReference
Pharos CHEMBL13608
PubChem 5329106
ChEMBL CHEMBL13608