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Summary Geometry Related PDB entries

IY1

Summary

Name:	5-methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile
Synonyms:	Indopy-1
Formula:	C19 H12 N4 O3
Formal charge:	0
Formula weight:	344.324 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile
OpenEye OEToolkits	2.0.7	5-methyl-1-(4-nitrophenyl)-2-oxidanylidene-pyrido[3,2-b]indole-3-carbonitrile

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
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
SMILES_CANONICAL	CACTVS	3.385	Cn1c2ccccc2c3N(C(=O)C(=Cc13)C#N)c4ccc(cc4)[N+]([O-])=O
SMILES	CACTVS	3.385	Cn1c2ccccc2c3N(C(=O)C(=Cc13)C#N)c4ccc(cc4)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c2ccccc2c3c1C=C(C(=O)N3c4ccc(cc4)[N+](=O)[O-])C#N
SMILES	OpenEye OEToolkits	2.0.7	Cn1c2ccccc2c3c1C=C(C(=O)N3c4ccc(cc4)[N+](=O)[O-])C#N

224931

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