[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate

C20H17BrN2O4 — CID 2649899

IUPAC[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc[nH]c2=O)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C20H17BrN2O4/c1-12-10-17(13(2)23(12)15-7-5-14(21)6-8-15)18(24)11-27-20(26)16-4-3-9-22-19(16)25/h3-10H,11H2,1-2H3,(H,22,25)
InChIKeyBOBOQOZIWKFLMD-UHFFFAOYSA-N
MW429.27 g/mol
LogP3.58
Rot. Bonds5

About [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate

[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate (PubChem CID 2649899) has the molecular formula C20H17BrN2O4 and a molecular weight of 429.27 g/mol. Its IUPAC name is [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
PubChem CID2649899
Molecular FormulaC20H17BrN2O4
Molecular Weight429.27 g/mol
Exact Mass428.04
IUPAC Name[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc[nH]c2=O)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C20H17BrN2O4/c1-12-10-17(13(2)23(12)15-7-5-14(21)6-8-15)18(24)11-27-20(26)16-4-3-9-22-19(16)25/h3-10H,11H2,1-2H3,(H,22,25)
InChIKeyBOBOQOZIWKFLMD-UHFFFAOYSA-N
XLogP3.58
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(4-Bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] propanoate
CID 2096395
[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2472065
2-oxo-1H-pyridine-3-carboxylic acid [2-(2,5-dimethyl-1-propyl-3-pyrrolyl)-2-oxoethyl] ester
CID 2522066
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2534587
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2534595
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2534924
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2536258
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2565369
[2-[1-(4-Bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxyacetate
CID 2105323
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2470331
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2489883
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2565492

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate (CID 2649899) is [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate is Cc1cc(C(=O)COC(=O)c2ccc[nH]c2=O)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is BOBOQOZIWKFLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O4/c1-12-10-17(13(2)23(12)15-7-5-14(21)6-8-15)18(24)11-27-20(26)16-4-3-9-22-19(16)25/h3-10H,11H2,1-2H3,(H,22,25).
What are the key properties of [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate?
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 429.27 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 2649899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).