2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzoate

C23H17N4O2- — CID 7317266

IUPAC2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(C)n1-c1ccccc1C(=O)[O-]
InChIInChI=1S/C23H18N4O2/c1-14-11-16(15(2)27(14)21-10-6-3-7-18(21)23(28)29)12-17(13-24)22-25-19-8-4-5-9-20(19)26-22/h3-12H,1-2H3,(H,25,26)(H,28,29)/p-1/b17-12-
InChIKeyDRRLXWOFTBQDAV-ATVHPVEESA-M
MW381.42 g/mol
LogP3.40
Rot. Bonds4

About 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzoate

2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 7317266) has the molecular formula C23H17N4O2- and a molecular weight of 381.42 g/mol. Its IUPAC name is 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Name2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID7317266
Molecular FormulaC23H17N4O2-
Molecular Weight381.42 g/mol
Exact Mass381.14
IUPAC Name2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(C)n1-c1ccccc1C(=O)[O-]
InChIInChI=1S/C23H18N4O2/c1-14-11-16(15(2)27(14)21-10-6-3-7-18(21)23(28)29)12-17(13-24)22-25-19-8-4-5-9-20(19)26-22/h3-12H,1-2H3,(H,25,26)(H,28,29)/p-1/b17-12-
InChIKeyDRRLXWOFTBQDAV-ATVHPVEESA-M
XLogP3.40
TPSA97.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(1H-benzimidazol-2-yl)-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 124650445
(Z)-2-(1H-benzimidazol-2-yl)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 56777683
2-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile
CID 175106645
(E)-2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
CID 6147066
2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile
CID 4576005
3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5016679
3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 4666470
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 135482391
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
CID 163326720
3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2963878
4-[3-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 3901270
3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2973020

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 7317266) is 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzoate is Cc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(C)n1-c1ccccc1C(=O)[O-].
What is the InChIKey of 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is DRRLXWOFTBQDAV-ATVHPVEESA-M. The full InChI is InChI=1S/C23H18N4O2/c1-14-11-16(15(2)27(14)21-10-6-3-7-18(21)23(28)29)12-17(13-24)22-25-19-8-4-5-9-20(19)26-22/h3-12H,1-2H3,(H,25,26)(H,28,29)/p-1/b17-12-.
What are the key properties of 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzoate?
2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 381.42 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 7317266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).