1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone

C20H21N2O+ — CID 8717605

IUPAC1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
SMILESCc1cc(C(=O)C[n+]2ccccc2C)c(C)n1-c1ccccc1
InChIInChI=1S/C20H21N2O/c1-15-9-7-8-12-21(15)14-20(23)19-13-16(2)22(17(19)3)18-10-5-4-6-11-18/h4-13H,14H2,1-3H3/q+1
InChIKeyYLTOQESHLFCWDA-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.57
Rot. Bonds4

About 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone

1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone (PubChem CID 8717605) has the molecular formula C20H21N2O+ and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
PubChem CID8717605
Molecular FormulaC20H21N2O+
Molecular Weight305.40 g/mol
Exact Mass305.16
IUPAC Name1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
SMILESCc1cc(C(=O)C[n+]2ccccc2C)c(C)n1-c1ccccc1
InChIInChI=1S/C20H21N2O/c1-15-9-7-8-12-21(15)14-20(23)19-13-16(2)22(17(19)3)18-10-5-4-6-11-18/h4-13H,14H2,1-3H3/q+1
InChIKeyYLTOQESHLFCWDA-UHFFFAOYSA-N
XLogP3.57
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 8717665
2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide
CID 14438048
1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone
CID 8827993
1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 8717676
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 8717211
methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 14611450
2-(2-methylpyridin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 4203223
2-(2,3-dimethoxyphenoxy)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110656323
2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654783
2-(2,6-difluoroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654828
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-ethoxyphenoxy)ethanone
CID 110656317
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-phenylpropylamino)ethanone
CID 110654758

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone (CID 8717605) is 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone is Cc1cc(C(=O)C[n+]2ccccc2C)c(C)n1-c1ccccc1.
What is the InChIKey of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone?
The InChIKey is YLTOQESHLFCWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N2O/c1-15-9-7-8-12-21(15)14-20(23)19-13-16(2)22(17(19)3)18-10-5-4-6-11-18/h4-13H,14H2,1-3H3/q+1.
What are the key properties of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone?
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone has a molecular weight of 305.40 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone is sourced from PubChem (CID 8717605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).