42A

1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

Created:	2015-01-19
Last modified:	2015-08-12

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4 entries where 42A is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	16
Chiral Atom Count	0
Bond Count	17
Aromatic Bond Count	10

2D diagram of 42A

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Chemical Component Summary
Name	1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
Systematic Name (OpenEye OEToolkits)	1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
Formula	C₈ H₅ N₃
Molecular Weight	143.145
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc2c1cccnc1nc2
SMILES	CACTVS	3.385	N#Cc1c[nH]c2ncccc12
SMILES	OpenEye OEToolkits	1.9.2	c1cc2c(c[nH]c2nc1)C#N
Canonical SMILES	CACTVS	3.385	N#Cc1c[nH]c2ncccc12
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc2c(c[nH]c2nc1)C#N
InChI	InChI	1.03	InChI=1S/C8H5N3/c9-4-6-5-11-8-7(6)2-1-3-10-8/h1-3,5H,(H,10,11)
InChIKey	InChI	1.03	MUCWDACENIACBH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	10313195
ChEMBL	CHEMBL4075970
CCDC/CSD	UQUWOV

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