2-(4-methoxyphenyl)-1-oxidoindole-5,6-dicarbonitrile

C17H10N3O2- — CID 51802202

IUPAC2-(4-methoxyphenyl)-1-oxidoindole-5,6-dicarbonitrile
SMILESCOc1ccc(-c2cc3cc(C#N)c(C#N)cc3n2[O-])cc1
InChIInChI=1S/C17H10N3O2/c1-22-15-4-2-11(3-5-15)16-7-12-6-13(9-18)14(10-19)8-17(12)20(16)21/h2-8H,1H3/q-1
InChIKeyQAKFGWKNDIGDKX-UHFFFAOYSA-N
MW288.29 g/mol
LogP3.41
Rot. Bonds2

About 2-(4-methoxyphenyl)-1-oxidoindole-5,6-dicarbonitrile

2-(4-methoxyphenyl)-1-oxidoindole-5,6-dicarbonitrile (PubChem CID 51802202) has the molecular formula C17H10N3O2- and a molecular weight of 288.29 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-oxidoindole-5,6-dicarbonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-oxidoindole-5,6-dicarbonitrile
PubChem CID51802202
Molecular FormulaC17H10N3O2-
Molecular Weight288.29 g/mol
Exact Mass288.08
IUPAC Name2-(4-methoxyphenyl)-1-oxidoindole-5,6-dicarbonitrile
SMILESCOc1ccc(-c2cc3cc(C#N)c(C#N)cc3n2[O-])cc1
InChIInChI=1S/C17H10N3O2/c1-22-15-4-2-11(3-5-15)16-7-12-6-13(9-18)14(10-19)8-17(12)20(16)21/h2-8H,1H3/q-1
InChIKeyQAKFGWKNDIGDKX-UHFFFAOYSA-N
XLogP3.41
TPSA84.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-hydroxy-3-(4-methoxyphenyl)indole-5,6-dicarbonitrile
CID 45490315
2-(4-methoxyphenyl)-1-methylindole-5-carbonitrile
CID 21432563
3-chloro-2-(4-methoxyphenyl)-1-methylindole-5,6-dicarbonitrile
CID 118727528
2-methoxy-5-(4-methoxyphenyl)benzonitrile
CID 59113876
3-(hydroxymethyl)-1-methoxy-2-(4-methoxyphenyl)indole-5,6-dicarbonitrile
CID 127046560
1-methoxy-2-thiophen-2-ylindole-5,6-dicarbonitrile
CID 142766488
4-fluoro-2-(4-methoxyphenyl)benzonitrile
CID 67042916
6-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 2765304
2-ethynyl-5-methoxybenzonitrile
CID 166529929
6-(4-methoxyphenyl)-3-methylpyrrolo[2,1-a]isoquinoline-1-carbonitrile
CID 178031478
1-(2-aminoethyl)-6-(4-methoxyphenyl)-2-oxopyridine-3-carbonitrile
CID 82146449
3-(4-methoxyphenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
CID 25111135

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-oxidoindole-5,6-dicarbonitrile?
The IUPAC name of 2-(4-methoxyphenyl)-1-oxidoindole-5,6-dicarbonitrile (CID 51802202) is 2-(4-methoxyphenyl)-1-oxidoindole-5,6-dicarbonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-oxidoindole-5,6-dicarbonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-1-oxidoindole-5,6-dicarbonitrile is COc1ccc(-c2cc3cc(C#N)c(C#N)cc3n2[O-])cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-oxidoindole-5,6-dicarbonitrile?
The InChIKey is QAKFGWKNDIGDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N3O2/c1-22-15-4-2-11(3-5-15)16-7-12-6-13(9-18)14(10-19)8-17(12)20(16)21/h2-8H,1H3/q-1.
What are the key properties of 2-(4-methoxyphenyl)-1-oxidoindole-5,6-dicarbonitrile?
2-(4-methoxyphenyl)-1-oxidoindole-5,6-dicarbonitrile has a molecular weight of 288.29 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-oxidoindole-5,6-dicarbonitrile is sourced from PubChem (CID 51802202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).