5U5

3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide

Created: 2015-12-02
Last modified:  2016-08-17

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count0
Bond Count66
Aromatic Bond Count18
2D diagram of 5U5
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Chemical Component Summary

Name3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide
Systematic Name (OpenEye OEToolkits)3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide
FormulaC29 H28 N4 O2
Molecular Weight464.558
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCNC(=O)C#Cc1ccc2c(NC(=O)C2=C(Nc3ccc(CN(C)C)cc3)c4ccccc4)c1
SMILESOpenEye OEToolkits2.0.4CCNC(=O)C#Cc1ccc2c(c1)NC(=O)C2=C(c3ccccc3)Nc4ccc(cc4)CN(C)C
Canonical SMILESCACTVS3.385 CCNC(=O)C#Cc1ccc\2c(NC(=O)C\2=C(\Nc3ccc(CN(C)C)cc3)c4ccccc4)c1
Canonical SMILESOpenEye OEToolkits2.0.4 CCNC(=O)C#Cc1ccc\2c(c1)NC(=O)/C2=C(/c3ccccc3)\Nc4ccc(cc4)CN(C)C
InChIInChI1.03 InChI=1S/C29H28N4O2/c1-4-30-26(34)17-13-20-12-16-24-25(18-20)32-29(35)27(24)28(22-8-6-5-7-9-22)31-23-14-10-21(11-15-23)19-33(2)3/h5-12,14-16,18,31H,4,19H2,1-3H3,(H,30,34)(H,32,35)/b28-27-
InChIKeyInChI1.03 FLBNLJLONKAPLR-DQSJHHFOSA-N

Related Resource References

Resource NameReference
PubChem 54577344