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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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).