[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate

C17H17ClN2O5 — CID 4783395

IUPAC[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccnc1Cl
InChIInChI=1S/C17H17ClN2O5/c1-4-24-17(23)14-10(3)20-9(2)13(14)12(21)8-25-16(22)11-6-5-7-19-15(11)18/h5-7,20H,4,8H2,1-3H3
InChIKeyUXGDSNWFBLLEBB-UHFFFAOYSA-N
MW364.79 g/mol
LogP2.90
Rot. Bonds6

About [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 4783395) has the molecular formula C17H17ClN2O5 and a molecular weight of 364.79 g/mol. Its IUPAC name is [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID4783395
Molecular FormulaC17H17ClN2O5
Molecular Weight364.79 g/mol
Exact Mass364.08
IUPAC Name[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccnc1Cl
InChIInChI=1S/C17H17ClN2O5/c1-4-24-17(23)14-10(3)20-9(2)13(14)12(21)8-25-16(22)11-6-5-7-19-15(11)18/h5-7,20H,4,8H2,1-3H3
InChIKeyUXGDSNWFBLLEBB-UHFFFAOYSA-N
XLogP2.90
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-chloropyridine-3-carboxylate
CID 2097500
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2699742
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 3424520
1-(2-Methyl-1H-indol-3-YL)-1-oxopropan-2-YL 6-chloropyridine-3-carboxylate
CID 24686935
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 2390784
2-{2,5-dimethyl-1-[(oxolan-2-yl)methyl]-1H-pyrrol-3-yl}-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 3373731
2-[4-(ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl 6-chloropyridine-3-carboxylate
CID 2415454
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2699601
[2-[1-(1-Methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 4684298
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 4790331
2-O-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2700851
2-oxo-2-(1H-pyrrol-2-yl)ethyl 6-chloropyridine-3-carboxylate
CID 8893897

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 4783395) is [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccnc1Cl.
What is the InChIKey of [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is UXGDSNWFBLLEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5/c1-4-24-17(23)14-10(3)20-9(2)13(14)12(21)8-25-16(22)11-6-5-7-19-15(11)18/h5-7,20H,4,8H2,1-3H3.
What are the key properties of [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 364.79 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 4783395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).