X2K

(3Z)-5-amino-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one

Created:	2010-01-13
Last modified:	2011-06-04

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1 entries where X2K is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	0
Bond Count	36
Aromatic Bond Count	11

2D diagram of X2K

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Chemical Component Summary
Name	(3Z)-5-amino-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one
Systematic Name (OpenEye OEToolkits)	(3Z)-5-amino-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
Formula	C₁₅ H₁₅ N₃ O
Molecular Weight	253.299
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2C(\c1cc(ccc1N2)N)=C/c3c(cc(n3)C)C
SMILES	CACTVS	3.352	Cc1[nH]c(C=C2C(=O)Nc3ccc(N)cc23)c(C)c1
SMILES	OpenEye OEToolkits	1.6.1	Cc1cc([nH]c1C=C2c3cc(ccc3NC2=O)N)C
Canonical SMILES	CACTVS	3.352	Cc1[nH]c(\C=C\2C(=O)Nc3ccc(N)cc\23)c(C)c1
Canonical SMILES	OpenEye OEToolkits	1.6.1	Cc1cc([nH]c1\C=C/2\c3cc(ccc3NC2=O)N)C
InChI	InChI	1.03	InChI=1S/C15H15N3O/c1-8-5-9(2)17-14(8)7-12-11-6-10(16)3-4-13(11)18-15(12)19/h3-7,17H,16H2,1-2H3,(H,18,19)/b12-7-
InChIKey	InChI	1.03	XYONNOXYJMPBMA-GHXNOFRVSA-N

Related Resource References

Resource Name	Reference
PubChem	15551239
ChEMBL	CHEMBL597181

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