3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile

C22H19N5O — CID 2973020

IUPAC3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCOc1ccc2nc(C(C#N)=Cc3cc(C)n(-c4ccccn4)c3C)[nH]c2c1
InChIInChI=1S/C22H19N5O/c1-14-10-16(15(2)27(14)21-6-4-5-9-24-21)11-17(13-23)22-25-19-8-7-18(28-3)12-20(19)26-22/h4-12H,1-3H3,(H,25,26)
InChIKeyLFNFYCYTCJTGGG-UHFFFAOYSA-N
MW369.43 g/mol
LogP4.44
Rot. Bonds4

About 3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile

3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 2973020) has the molecular formula C22H19N5O and a molecular weight of 369.43 g/mol. Its IUPAC name is 3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID2973020
Molecular FormulaC22H19N5O
Molecular Weight369.43 g/mol
Exact Mass369.16
IUPAC Name3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCOc1ccc2nc(C(C#N)=Cc3cc(C)n(-c4ccccn4)c3C)[nH]c2c1
InChIInChI=1S/C22H19N5O/c1-14-10-16(15(2)27(14)21-6-4-5-9-24-21)11-17(13-23)22-25-19-8-7-18(28-3)12-20(19)26-22/h4-12H,1-3H3,(H,25,26)
InChIKeyLFNFYCYTCJTGGG-UHFFFAOYSA-N
XLogP4.44
TPSA79.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 54.44
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

(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
CID 163326720
3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3359721
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-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 124650445
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126395813
3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5016679
3-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5114783
2-[3-[2-cyano-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methylthiophene-3-carbonitrile
CID 175112185
(Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 126396585
4-[3-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 3901270
(Z)-3-(4-bromophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126395590
(Z)-3-(3-chlorophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126398296

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 2973020) is 3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile is COc1ccc2nc(C(C#N)=Cc3cc(C)n(-c4ccccn4)c3C)[nH]c2c1.
What is the InChIKey of 3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is LFNFYCYTCJTGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O/c1-14-10-16(15(2)27(14)21-6-4-5-9-24-21)11-17(13-23)22-25-19-8-7-18(28-3)12-20(19)26-22/h4-12H,1-3H3,(H,25,26).
What are the key properties of 3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?
3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 369.43 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 2973020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).