4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]benzonitrile

C18H13ClN2O — CID 57143169

IUPAC4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]benzonitrile
SMILESN#Cc1ccc(C=C2C(=O)Nc3ccc(CCCl)cc32)cc1
InChIInChI=1S/C18H13ClN2O/c19-8-7-13-5-6-17-15(9-13)16(18(22)21-17)10-12-1-3-14(11-20)4-2-12/h1-6,9-10H,7-8H2,(H,21,22)
InChIKeyGEBGNJLGOPOIAW-UHFFFAOYSA-N
MW308.77 g/mol
LogP3.83
Rot. Bonds3

About 4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]benzonitrile

4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]benzonitrile (PubChem CID 57143169) has the molecular formula C18H13ClN2O and a molecular weight of 308.77 g/mol. Its IUPAC name is 4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]benzonitrile
PubChem CID57143169
Molecular FormulaC18H13ClN2O
Molecular Weight308.77 g/mol
Exact Mass308.07
IUPAC Name4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]benzonitrile
SMILESN#Cc1ccc(C=C2C(=O)Nc3ccc(CCCl)cc32)cc1
InChIInChI=1S/C18H13ClN2O/c19-8-7-13-5-6-17-15(9-13)16(18(22)21-17)10-12-1-3-14(11-20)4-2-12/h1-6,9-10H,7-8H2,(H,21,22)
InChIKeyGEBGNJLGOPOIAW-UHFFFAOYSA-N
XLogP3.83
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

5-(2-chloroethyl)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 57299624
5-(2-chloroethyl)-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 57001674
4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile
CID 2338594
5-(2-chloroethyl)-3-[(3,5-difluorophenyl)methylidene]-1H-indol-2-one
CID 57048256
5-(2-chloroethyl)-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one
CID 57252111
5-(2-chloroethyl)-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one
CID 57164294
[2-acetyloxy-4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]phenyl] acetate
CID 57037728
5-(2-chloroethyl)-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 57112017
5-(2-chloroethyl)-3-[(2,3,4-trihydroxyphenyl)methylidene]-1H-indol-2-one
CID 57220976
5-(2-chloroethyl)-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one
CID 56984456
5-(2-chloroethyl)-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 56997589
(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-1H-indole-5-carbonitrile
CID 10401954

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]benzonitrile?
The IUPAC name of 4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]benzonitrile (CID 57143169) is 4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]benzonitrile?
The canonical SMILES for 4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]benzonitrile is N#Cc1ccc(C=C2C(=O)Nc3ccc(CCCl)cc32)cc1.
What is the InChIKey of 4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]benzonitrile?
The InChIKey is GEBGNJLGOPOIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O/c19-8-7-13-5-6-17-15(9-13)16(18(22)21-17)10-12-1-3-14(11-20)4-2-12/h1-6,9-10H,7-8H2,(H,21,22).
What are the key properties of 4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]benzonitrile?
4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]benzonitrile has a molecular weight of 308.77 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]benzonitrile is sourced from PubChem (CID 57143169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).