4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-N-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]benzonitrilium

C28H24ClN4O+ — CID 153386899

IUPAC4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-N-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]benzonitrilium
SMILESCc1cc([N+]#Cc2ccc(-n3c(C)cc(C(=O)CCl)c3C)cc2)c(C)n1-c1ccc(C#N)cc1
InChIInChI=1S/C28H24ClN4O/c1-18-13-26(28(34)15-29)20(3)32(18)24-11-7-23(8-12-24)17-31-27-14-19(2)33(21(27)4)25-9-5-22(16-30)6-10-25/h5-14H,15H2,1-4H3/q+1
InChIKeyRHHNALQMSHTFIJ-UHFFFAOYSA-N
MW467.98 g/mol
LogP6.81
Rot. Bonds4

About 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-N-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]benzonitrilium

4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-N-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]benzonitrilium (PubChem CID 153386899) has the molecular formula C28H24ClN4O+ and a molecular weight of 467.98 g/mol. Its IUPAC name is 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-N-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]benzonitrilium.

Molecular Properties

Compound Name4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-N-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]benzonitrilium
PubChem CID153386899
Molecular FormulaC28H24ClN4O+
Molecular Weight467.98 g/mol
Exact Mass467.16
IUPAC Name4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-N-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]benzonitrilium
SMILESCc1cc([N+]#Cc2ccc(-n3c(C)cc(C(=O)CCl)c3C)cc2)c(C)n1-c1ccc(C#N)cc1
InChIInChI=1S/C28H24ClN4O/c1-18-13-26(28(34)15-29)20(3)32(18)24-11-7-23(8-12-24)17-31-27-14-19(2)33(21(27)4)25-9-5-22(16-30)6-10-25/h5-14H,15H2,1-4H3/q+1
InChIKeyRHHNALQMSHTFIJ-UHFFFAOYSA-N
XLogP6.81
TPSA55.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.98
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3,3-dimethylbutanoyl)-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 156523104
2-chloro-1-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 23008552
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 2470136
2-chloro-1-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 114257777
2-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 43145731
2-chloro-1-[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]ethanone
CID 43328519
3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
CID 2478622
1-(4-cyanophenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide
CID 146154363
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2125349
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-iodoethanone
CID 90316003
ethane;4-(2,3,5-trimethylpyrrol-1-yl)benzonitrile
CID 153386821
4-[2,5-dimethyl-3-[3-(oxolan-3-yl)azetidine-1-carbonyl]pyrrol-1-yl]benzonitrile
CID 154755285

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-N-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]benzonitrilium?
The IUPAC name of 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-N-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]benzonitrilium (CID 153386899) is 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-N-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]benzonitrilium.
What is the SMILES notation for 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-N-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]benzonitrilium?
The canonical SMILES for 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-N-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]benzonitrilium is Cc1cc([N+]#Cc2ccc(-n3c(C)cc(C(=O)CCl)c3C)cc2)c(C)n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-N-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]benzonitrilium?
The InChIKey is RHHNALQMSHTFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN4O/c1-18-13-26(28(34)15-29)20(3)32(18)24-11-7-23(8-12-24)17-31-27-14-19(2)33(21(27)4)25-9-5-22(16-30)6-10-25/h5-14H,15H2,1-4H3/q+1.
What are the key properties of 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-N-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]benzonitrilium?
4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-N-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]benzonitrilium has a molecular weight of 467.98 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-N-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]benzonitrilium is sourced from PubChem (CID 153386899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).