1-[1-(4-bromophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrol-3-yl]ethanone

C21H20BrNO — CID 134195045

IUPAC1-[1-(4-bromophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(-c2ccc(C)c(C)c2)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C21H20BrNO/c1-13-5-6-17(11-14(13)2)21-12-20(16(4)24)15(3)23(21)19-9-7-18(22)8-10-19/h5-12H,1-4H3
InChIKeyZXXVUJPHURTJSF-UHFFFAOYSA-N
MW382.30 g/mol
LogP6.03
Rot. Bonds3

About 1-[1-(4-bromophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrol-3-yl]ethanone

1-[1-(4-bromophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrol-3-yl]ethanone (PubChem CID 134195045) has the molecular formula C21H20BrNO and a molecular weight of 382.30 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrol-3-yl]ethanone
PubChem CID134195045
Molecular FormulaC21H20BrNO
Molecular Weight382.30 g/mol
Exact Mass381.07
IUPAC Name1-[1-(4-bromophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(-c2ccc(C)c(C)c2)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C21H20BrNO/c1-13-5-6-17(11-14(13)2)21-12-20(16(4)24)15(3)23(21)19-9-7-18(22)8-10-19/h5-12H,1-4H3
InChIKeyZXXVUJPHURTJSF-UHFFFAOYSA-N
XLogP6.03
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.30
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

1-[2-methyl-1-(4-methylphenyl)-5-naphthalen-2-ylpyrrol-3-yl]ethanone
CID 132600501
1-(2-methyl-5-naphthalen-2-yl-1-phenylpyrrol-3-yl)ethanone
CID 132600497
1-[1-(4-chlorophenyl)-2-methyl-5-naphthalen-2-ylpyrrol-3-yl]ethanone
CID 132600498
3-acetyl-6-(3,4-dimethylphenyl)-1-methylpyridin-2-one
CID 82520130
1-(2-bromo-4-fluorophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrole-3-carboxylic acid
CID 4715362
ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate
CID 14339198
1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 39439431
methyl 1-(4-bromophenyl)-5-(2-methoxyphenyl)-2-methylpyrrole-3-carboxylate
CID 71812863
1,4-bis(4-bromophenyl)-2,5-bis(4-methylphenyl)pyrrolo[3,2-b]pyrrole
CID 90139024
3-acetyl-6-(3,4-dimethylphenyl)-1-ethylpyridin-2-one
CID 82520107
3,5-bis(4-bromophenyl)-1-(3,4-dimethylphenyl)pyrazole
CID 19587087
5-(3,4-dimethylphenyl)-1-ethyl-2-methylpyrrole-3-carboxylic acid
CID 82089263

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-(4-bromophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrol-3-yl]ethanone (CID 134195045) is 1-[1-(4-bromophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(4-bromophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-(4-bromophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrol-3-yl]ethanone is CC(=O)c1cc(-c2ccc(C)c(C)c2)n(-c2ccc(Br)cc2)c1C.
What is the InChIKey of 1-[1-(4-bromophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrol-3-yl]ethanone?
The InChIKey is ZXXVUJPHURTJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO/c1-13-5-6-17(11-14(13)2)21-12-20(16(4)24)15(3)23(21)19-9-7-18(22)8-10-19/h5-12H,1-4H3.
What are the key properties of 1-[1-(4-bromophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrol-3-yl]ethanone?
1-[1-(4-bromophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrol-3-yl]ethanone has a molecular weight of 382.30 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrol-3-yl]ethanone is sourced from PubChem (CID 134195045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).