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

C17H18ClNO2 — CID 729793

IUPAC1-[4-acetyl-1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(Cc2ccc(Cl)cc2)c1C
InChIInChI=1S/C17H18ClNO2/c1-10-16(12(3)20)17(13(4)21)11(2)19(10)9-14-5-7-15(18)8-6-14/h5-8H,9H2,1-4H3
InChIKeyPPMOOBOFWGQFGC-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.21
Rot. Bonds4

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

1-[4-acetyl-1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 729793) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 1-[4-acetyl-1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-acetyl-1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID729793
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name1-[4-acetyl-1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(Cc2ccc(Cl)cc2)c1C
InChIInChI=1S/C17H18ClNO2/c1-10-16(12(3)20)17(13(4)21)11(2)19(10)9-14-5-7-15(18)8-6-14/h5-8H,9H2,1-4H3
InChIKeyPPMOOBOFWGQFGC-UHFFFAOYSA-N
XLogP4.21
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-1-[2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]ethan-1-one
CID 1536623
Jwh-207
CID 44397533
1-[4-Acetyl-1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 658866
4-chloro-N-(3,4-diacetyl-2,5-dimethyl-1H-pyrrol-1-yl)benzamide
CID 941102
1,1'-(1-benzyl-2,5-dimethyl-1H-pyrrole-3,4-diyl)diethanone
CID 3858776
Rwj-37868
CID 9799646
1-(1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-(piperidin-1-yl)ethanone
CID 675477
1-(4-Acetyl-1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 804484
2-chloro-1-{1-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one
CID 2442137
2-chloro-1-{1-[2-(4-chlorophenyl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one
CID 2442307
2-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 3830712
(1-(4-chlorobenzyl)-2-methyl-5-phenyl-1H-pyrrol-3-yl)(phenyl)methanone
CID 44570768

Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-acetyl-1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 729793) is 1-[4-acetyl-1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-acetyl-1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-acetyl-1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone is CC(=O)c1c(C(C)=O)c(C)n(Cc2ccc(Cl)cc2)c1C.
What is the InChIKey of 1-[4-acetyl-1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is PPMOOBOFWGQFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-10-16(12(3)20)17(13(4)21)11(2)19(10)9-14-5-7-15(18)8-6-14/h5-8H,9H2,1-4H3.
What are the key properties of 1-[4-acetyl-1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
1-[4-acetyl-1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 303.79 g/mol, XLogP of 4.21, 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-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 729793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).