4-[3-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzonitrile

C24H19N5 — CID 3901270

IUPAC4-[3-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
SMILESCc1ccc2nc(C(C#N)=Cc3cc(C)n(-c4ccc(C#N)cc4)c3C)[nH]c2c1
InChIInChI=1S/C24H19N5/c1-15-4-9-22-23(10-15)28-24(27-22)20(14-26)12-19-11-16(2)29(17(19)3)21-7-5-18(13-25)6-8-21/h4-12H,1-3H3,(H,27,28)
InChIKeyFXPXVDVNGWNMOU-UHFFFAOYSA-N
MW377.45 g/mol
LogP5.21
Rot. Bonds3

About 4-[3-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzonitrile

4-[3-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzonitrile (PubChem CID 3901270) has the molecular formula C24H19N5 and a molecular weight of 377.45 g/mol. Its IUPAC name is 4-[3-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
PubChem CID3901270
Molecular FormulaC24H19N5
Molecular Weight377.45 g/mol
Exact Mass377.16
IUPAC Name4-[3-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
SMILESCc1ccc2nc(C(C#N)=Cc3cc(C)n(-c4ccc(C#N)cc4)c3C)[nH]c2c1
InChIInChI=1S/C24H19N5/c1-15-4-9-22-23(10-15)28-24(27-22)20(14-26)12-19-11-16(2)29(17(19)3)21-7-5-18(13-25)6-8-21/h4-12H,1-3H3,(H,27,28)
InChIKeyFXPXVDVNGWNMOU-UHFFFAOYSA-N
XLogP5.21
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.45
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 4666470
3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3994579
3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2963882
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-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3359721
3-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5114783
3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2963878
(Z)-2-(1H-benzimidazol-2-yl)-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 124650445
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
CID 163326720
(E)-2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
CID 6147066
2-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile
CID 175106645
(Z)-3-(2-chloro-4,5-dimethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 124548075

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzonitrile (CID 3901270) is 4-[3-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzonitrile is Cc1ccc2nc(C(C#N)=Cc3cc(C)n(-c4ccc(C#N)cc4)c3C)[nH]c2c1.
What is the InChIKey of 4-[3-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzonitrile?
The InChIKey is FXPXVDVNGWNMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5/c1-15-4-9-22-23(10-15)28-24(27-22)20(14-26)12-19-11-16(2)29(17(19)3)21-7-5-18(13-25)6-8-21/h4-12H,1-3H3,(H,27,28).
What are the key properties of 4-[3-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzonitrile?
4-[3-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzonitrile has a molecular weight of 377.45 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzonitrile is sourced from PubChem (CID 3901270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).