[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

C21H17Cl3N2O3 — CID 16509051

IUPAC[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c(C)n1Cc1ccccc1
InChIInChI=1S/C21H17Cl3N2O3/c1-12-8-15(13(2)26(12)10-14-6-4-3-5-7-14)17(27)11-29-21(28)20-19(24)18(23)16(22)9-25-20/h3-9H,10-11H2,1-2H3
InChIKeyIDOHJVGNVSHTQM-UHFFFAOYSA-N
MW451.74 g/mol
LogP5.55
Rot. Bonds6

About [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 16509051) has the molecular formula C21H17Cl3N2O3 and a molecular weight of 451.74 g/mol. Its IUPAC name is [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID16509051
Molecular FormulaC21H17Cl3N2O3
Molecular Weight451.74 g/mol
Exact Mass450.03
IUPAC Name[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c(C)n1Cc1ccccc1
InChIInChI=1S/C21H17Cl3N2O3/c1-12-8-15(13(2)26(12)10-14-6-4-3-5-7-14)17(27)11-29-21(28)20-19(24)18(23)16(22)9-25-20/h3-9H,10-11H2,1-2H3
InChIKeyIDOHJVGNVSHTQM-UHFFFAOYSA-N
XLogP5.55
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.74
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate
CID 7477490
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chlorobenzoate
CID 7860046
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305508
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 41382235
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30886046
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 7726496
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 4038795
[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 3399890
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854113
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-acetamidopropanoate
CID 7197621
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846817
[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
CID 2641305

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 16509051) is [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is Cc1cc(C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c(C)n1Cc1ccccc1.
What is the InChIKey of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is IDOHJVGNVSHTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N2O3/c1-12-8-15(13(2)26(12)10-14-6-4-3-5-7-14)17(27)11-29-21(28)20-19(24)18(23)16(22)9-25-20/h3-9H,10-11H2,1-2H3.
What are the key properties of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 451.74 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 16509051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).