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

C17H19NO3 — CID 804348

IUPAC1-[4-acetyl-1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOc1ccccc1-n1c(C)c(C(C)=O)c(C(C)=O)c1C
InChIInChI=1S/C17H19NO3/c1-10-16(12(3)19)17(13(4)20)11(2)18(10)14-8-6-7-9-15(14)21-5/h6-9H,1-5H3
InChIKeyWNQAJRVFSPNEOJ-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.51
Rot. Bonds4

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

1-[4-acetyl-1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 804348) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[4-acetyl-1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-acetyl-1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID804348
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name1-[4-acetyl-1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOc1ccccc1-n1c(C)c(C(C)=O)c(C(C)=O)c1C
InChIInChI=1S/C17H19NO3/c1-10-16(12(3)19)17(13(4)20)11(2)18(10)14-8-6-7-9-15(14)21-5/h6-9H,1-5H3
InChIKeyWNQAJRVFSPNEOJ-UHFFFAOYSA-N
XLogP3.51
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 704877
1-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 1121197
2-chloro-1-(1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethan-1-one
CID 1537017
1-(2-ethoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 974663
1-(2,5-dimethoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 974665
Ethanone, 1-(4-acetyl-1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl)-
CID 183411
1,1'-[1-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3,4-diyl]diethanone
CID 767208
1-[4-Acetyl-1-(4-hydroxy-phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-ethanone
CID 806572
1-[4-(4-methoxyphenyl)-1,2,5-trimethyl-1H-pyrrol-3-yl]ethanone
CID 1201626
1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 934175
4-acetyl-N-(2-methoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 2115839
2-chloro-1-[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
CID 2378291

Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-acetyl-1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 804348) is 1-[4-acetyl-1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-acetyl-1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-acetyl-1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is COc1ccccc1-n1c(C)c(C(C)=O)c(C(C)=O)c1C.
What is the InChIKey of 1-[4-acetyl-1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is WNQAJRVFSPNEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-10-16(12(3)19)17(13(4)20)11(2)18(10)14-8-6-7-9-15(14)21-5/h6-9H,1-5H3.
What are the key properties of 1-[4-acetyl-1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
1-[4-acetyl-1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 285.34 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyl-1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 804348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).