1-(4-acetyl-1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone

C17H19NO2 — CID 3858776

IUPAC1-(4-acetyl-1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(Cc2ccccc2)c1C
InChIInChI=1S/C17H19NO2/c1-11-16(13(3)19)17(14(4)20)12(2)18(11)10-15-8-6-5-7-9-15/h5-9H,10H2,1-4H3
InChIKeyJUSSHHHTPQFACP-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.56
Rot. Bonds4

About 1-(4-acetyl-1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone

1-(4-acetyl-1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone (PubChem CID 3858776) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-(4-acetyl-1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone
PubChem CID3858776
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name1-(4-acetyl-1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(Cc2ccccc2)c1C
InChIInChI=1S/C17H19NO2/c1-11-16(13(3)19)17(14(4)20)12(2)18(11)10-15-8-6-5-7-9-15/h5-9H,10H2,1-4H3
InChIKeyJUSSHHHTPQFACP-UHFFFAOYSA-N
XLogP3.56
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.56
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-benzyl-2,5-dimethylpyrrol-3-yl)ethanone?
The IUPAC name of 1-(4-acetyl-1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone (CID 3858776) is 1-(4-acetyl-1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(4-acetyl-1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 1-(4-acetyl-1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone is CC(=O)c1c(C(C)=O)c(C)n(Cc2ccccc2)c1C.
What is the InChIKey of 1-(4-acetyl-1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone?
The InChIKey is JUSSHHHTPQFACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-11-16(13(3)19)17(14(4)20)12(2)18(11)10-15-8-6-5-7-9-15/h5-9H,10H2,1-4H3.
What are the key properties of 1-(4-acetyl-1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone?
1-(4-acetyl-1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone has a molecular weight of 269.34 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 3858776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).