IY1

5-methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile

Created:	2019-03-14
Last modified:	2020-06-05

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1 entries where IY1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	16

2D diagram of IY1

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Chemical Component Summary
Name	5-methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile
Synonyms	Indopy-1
Systematic Name (OpenEye OEToolkits)	5-methyl-1-(4-nitrophenyl)-2-oxidanylidene-pyrido[3,2-b]indole-3-carbonitrile
Formula	C₁₉ H₁₂ N₄ O₃
Molecular Weight	344.324
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#CC=2C(=O)N(c1ccc(cc1)[N+](=O)[O-])c3c(C=2)n(C)c4c3cccc4
SMILES	CACTVS	3.385	Cn1c2ccccc2c3N(C(=O)C(=Cc13)C#N)c4ccc(cc4)[N+]([O-])=O
SMILES	OpenEye OEToolkits	2.0.7	Cn1c2ccccc2c3c1C=C(C(=O)N3c4ccc(cc4)[N+](=O)[O-])C#N
Canonical SMILES	CACTVS	3.385	Cn1c2ccccc2c3N(C(=O)C(=Cc13)C#N)c4ccc(cc4)[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cn1c2ccccc2c3c1C=C(C(=O)N3c4ccc(cc4)[N+](=O)[O-])C#N
InChI	InChI	1.03	InChI=1S/C19H12N4O3/c1-21-16-5-3-2-4-15(16)18-17(21)10-12(11-20)19(24)22(18)13-6-8-14(9-7-13)23(25)26/h2-10H,1H3
InChIKey	InChI	1.03	TZEXGCXFOXXFKH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	755493
ChEMBL	CHEMBL4225010

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