9G5

(3~{E})-5-chloranyl-3-[[5-[3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]phenyl]furan-2-yl]methylidene]-1~{H}-indol-2-one

Created: 2017-05-18
Last modified:  2017-11-01

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count0
Bond Count61
Aromatic Bond Count17
2D diagram of 9G5
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(3~{E})-5-chloranyl-3-[[5-[3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]phenyl]furan-2-yl]methylidene]-1~{H}-indol-2-one
Systematic Name (OpenEye OEToolkits)(3~{E})-5-chloranyl-3-[[5-[3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]phenyl]furan-2-yl]methylidene]-1~{H}-indol-2-one
FormulaC26 H24 Cl N3 O3
Molecular Weight461.94
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN1CCCN(CC1)C(=O)c2cccc(c2)c3oc(cc3)C=C4C(=O)Nc5ccc(Cl)cc45
SMILESOpenEye OEToolkits2.0.6CN1CCCN(CC1)C(=O)c2cccc(c2)c3ccc(o3)C=C4c5cc(ccc5NC4=O)Cl
Canonical SMILESCACTVS3.385 CN1CCCN(CC1)C(=O)c2cccc(c2)c3oc(cc3)\C=C4\C(=O)Nc5ccc(Cl)cc45
Canonical SMILESOpenEye OEToolkits2.0.6 CN1CCCN(CC1)C(=O)c2cccc(c2)c3ccc(o3)/C=C/4\c5cc(ccc5NC4=O)Cl
InChIInChI1.03 InChI=1S/C26H24ClN3O3/c1-29-10-3-11-30(13-12-29)26(32)18-5-2-4-17(14-18)24-9-7-20(33-24)16-22-21-15-19(27)6-8-23(21)28-25(22)31/h2,4-9,14-16H,3,10-13H2,1H3,(H,28,31)/b22-16+
InChIKeyInChI1.03 KGBPLKOPSFDBOX-CJLVFECKSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2037200
PubChem 44545852
ChEMBL CHEMBL2037200