2-[1-(naphthalen-2-ylmethyl)-2-oxoindol-3-ylidene]propanedinitrile

C22H13N3O — CID 1426026

IUPAC2-[1-(naphthalen-2-ylmethyl)-2-oxoindol-3-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(=O)N(Cc2ccc3ccccc3c2)c2ccccc21
InChIInChI=1S/C22H13N3O/c23-12-18(13-24)21-19-7-3-4-8-20(19)25(22(21)26)14-15-9-10-16-5-1-2-6-17(16)11-15/h1-11H,14H2
InChIKeyPSFUCCUGOYNZOK-UHFFFAOYSA-N
MW335.37 g/mol
LogP4.19
Rot. Bonds2

About 2-[1-(naphthalen-2-ylmethyl)-2-oxoindol-3-ylidene]propanedinitrile

2-[1-(naphthalen-2-ylmethyl)-2-oxoindol-3-ylidene]propanedinitrile (PubChem CID 1426026) has the molecular formula C22H13N3O and a molecular weight of 335.37 g/mol. Its IUPAC name is 2-[1-(naphthalen-2-ylmethyl)-2-oxoindol-3-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(naphthalen-2-ylmethyl)-2-oxoindol-3-ylidene]propanedinitrile
PubChem CID1426026
Molecular FormulaC22H13N3O
Molecular Weight335.37 g/mol
Exact Mass335.11
IUPAC Name2-[1-(naphthalen-2-ylmethyl)-2-oxoindol-3-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(=O)N(Cc2ccc3ccccc3c2)c2ccccc21
InChIInChI=1S/C22H13N3O/c23-12-18(13-24)21-19-7-3-4-8-20(19)25(22(21)26)14-15-9-10-16-5-1-2-6-17(16)11-15/h1-11H,14H2
InChIKeyPSFUCCUGOYNZOK-UHFFFAOYSA-N
XLogP4.19
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-oxo-1-prop-2-enylindol-3-ylidene)propanedinitrile
CID 3514476
2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]ethyl-diethylazanium
CID 7582591
tert-butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate
CID 138963147
1-benzyl-3-propan-2-ylideneindol-2-one
CID 86011493
(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)hexanenitrile
CID 102387405
butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate
CID 5159635
2-[1-[(4-benzhydrylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]propanedinitrile
CID 100817067
(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-nitrophenyl)acetonitrile
CID 141335021
(2E)-2-cyano-2-[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]acetamide
CID 5291228
(3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one
CID 101359125
1-[[3-chloro-4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione
CID 3745546
(2E)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-cyano-N-cyclohexylacetamide
CID 124603237

Frequently Asked Questions

What is the IUPAC name of 2-[1-(naphthalen-2-ylmethyl)-2-oxoindol-3-ylidene]propanedinitrile?
The IUPAC name of 2-[1-(naphthalen-2-ylmethyl)-2-oxoindol-3-ylidene]propanedinitrile (CID 1426026) is 2-[1-(naphthalen-2-ylmethyl)-2-oxoindol-3-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(naphthalen-2-ylmethyl)-2-oxoindol-3-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-(naphthalen-2-ylmethyl)-2-oxoindol-3-ylidene]propanedinitrile is N#CC(C#N)=C1C(=O)N(Cc2ccc3ccccc3c2)c2ccccc21.
What is the InChIKey of 2-[1-(naphthalen-2-ylmethyl)-2-oxoindol-3-ylidene]propanedinitrile?
The InChIKey is PSFUCCUGOYNZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3O/c23-12-18(13-24)21-19-7-3-4-8-20(19)25(22(21)26)14-15-9-10-16-5-1-2-6-17(16)11-15/h1-11H,14H2.
What are the key properties of 2-[1-(naphthalen-2-ylmethyl)-2-oxoindol-3-ylidene]propanedinitrile?
2-[1-(naphthalen-2-ylmethyl)-2-oxoindol-3-ylidene]propanedinitrile has a molecular weight of 335.37 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(naphthalen-2-ylmethyl)-2-oxoindol-3-ylidene]propanedinitrile is sourced from PubChem (CID 1426026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).