ethyl 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]acetate

C22H18N4O2 — CID 21231306

IUPACethyl 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c2ccccc21
InChIInChI=1S/C22H18N4O2/c1-2-28-21(27)14-26-13-16(17-7-3-6-10-20(17)26)11-15(12-23)22-24-18-8-4-5-9-19(18)25-22/h3-11,13H,2,14H2,1H3,(H,24,25)/b15-11-
InChIKeyVACRYZCHNSVAFJ-PTNGSMBKSA-N
MW370.41 g/mol
LogP4.14
Rot. Bonds5

About ethyl 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]acetate

ethyl 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]acetate (PubChem CID 21231306) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is ethyl 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]acetate
PubChem CID21231306
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Nameethyl 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c2ccccc21
InChIInChI=1S/C22H18N4O2/c1-2-28-21(27)14-26-13-16(17-7-3-6-10-20(17)26)11-15(12-23)22-24-18-8-4-5-9-19(18)25-22/h3-11,13H,2,14H2,1H3,(H,24,25)/b15-11-
InChIKeyVACRYZCHNSVAFJ-PTNGSMBKSA-N
XLogP4.14
TPSA83.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]acetate with MolForge

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Related Compounds

2-(1H-benzimidazol-2-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 2959765
(E)-2-(1H-benzimidazol-2-yl)-3-(1-benzylindol-3-yl)prop-2-enenitrile
CID 5286819
methyl 3-[[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]methyl]benzoate
CID 6072142
2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enenitrile
CID 3148331
ethyl 2-[3-(2,2-dicyanoethenyl)-4-oxoquinolin-1-yl]acetate
CID 135010121
2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 2849770
2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 4206251
(Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126398272
3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3501404
ethane;ethyl 2-(3-ethenylindol-1-yl)acetate
CID 145169068
2-(1H-benzimidazol-2-yl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile
CID 3136514
(E)-2-(1H-benzimidazol-2-yl)-3-ethoxyprop-2-enenitrile
CID 66489792

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]acetate (CID 21231306) is ethyl 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]acetate is CCOC(=O)Cn1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c2ccccc21.
What is the InChIKey of ethyl 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]acetate?
The InChIKey is VACRYZCHNSVAFJ-PTNGSMBKSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-2-28-21(27)14-26-13-16(17-7-3-6-10-20(17)26)11-15(12-23)22-24-18-8-4-5-9-19(18)25-22/h3-11,13H,2,14H2,1H3,(H,24,25)/b15-11-.
What are the key properties of ethyl 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]acetate?
ethyl 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]acetate has a molecular weight of 370.41 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]acetate is sourced from PubChem (CID 21231306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).