1-[4-acetyl-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C18H21NO2 — CID 767201

IUPAC1-[4-acetyl-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(-c2cc(C)cc(C)c2)c1C
InChIInChI=1S/C18H21NO2/c1-10-7-11(2)9-16(8-10)19-12(3)17(14(5)20)18(13(19)4)15(6)21/h7-9H,1-6H3
InChIKeyPQPSBPWLWINYDZ-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.12
Rot. Bonds3

About 1-[4-acetyl-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

1-[4-acetyl-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 767201) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-[4-acetyl-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-acetyl-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID767201
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name1-[4-acetyl-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(-c2cc(C)cc(C)c2)c1C
InChIInChI=1S/C18H21NO2/c1-10-7-11(2)9-16(8-10)19-12(3)17(14(5)20)18(13(19)4)15(6)21/h7-9H,1-6H3
InChIKeyPQPSBPWLWINYDZ-UHFFFAOYSA-N
XLogP4.12
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde
CID 66515
1-[4-Acetyl-1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 658866
1,1'-(1-benzyl-2,5-dimethyl-1H-pyrrole-3,4-diyl)diethanone
CID 3858776
2-(3,5-dimethylphenyl)-8-methoxy-1,3-dimethylcyclohepta[c]pyrrol-4(2H)-one
CID 803954
1,1'-[1-(4-aminophenyl)-2,5-dimethyl-1H-pyrrole-3,4-diyl]diethanone
CID 729794
Acetamide, N-[4-(3,4-diacetyl-2,5-dimethyl-1H-pyrrol-1-yl)phenyl]-
CID 876891
2,5-Dimethyl-1-(2-methylphenyl)-1H-pyrrole-3-carbaldehyde
CID 877791
3-[1-(2-Fluoro-phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-3-oxo-propionitrile
CID 2321970
2,5-Dimethyl-1-(phenylmethyl)pyrrole-3,4-dicarboxaldehyde
CID 800760
1-[4-Acetyl-2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]ethanone
CID 804521
1-[4-Acetyl-1-(4-amino-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 804669
3-[(2,5-Dimethyl-1-phenylpyrrol-3-yl)methylidene]pentane-2,4-dione
CID 2313209

Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-acetyl-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 767201) is 1-[4-acetyl-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-acetyl-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-acetyl-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is CC(=O)c1c(C(C)=O)c(C)n(-c2cc(C)cc(C)c2)c1C.
What is the InChIKey of 1-[4-acetyl-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is PQPSBPWLWINYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-10-7-11(2)9-16(8-10)19-12(3)17(14(5)20)18(13(19)4)15(6)21/h7-9H,1-6H3.
What are the key properties of 1-[4-acetyl-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
1-[4-acetyl-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 283.37 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyl-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 767201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).