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

C17H18N2O5 — CID 2390784

IUPAC[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyridine-4-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccncc2)c1C
InChIInChI=1S/C17H18N2O5/c1-4-23-17(22)14-10(2)15(19-11(14)3)13(20)9-24-16(21)12-5-7-18-8-6-12/h5-8,19H,4,9H2,1-3H3
InChIKeyKKWIJJFGBWEYTB-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.24
Rot. Bonds6

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

[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyridine-4-carboxylate (PubChem CID 2390784) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyridine-4-carboxylate
PubChem CID2390784
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyridine-4-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccncc2)c1C
InChIInChI=1S/C17H18N2O5/c1-4-23-17(22)14-10(2)15(19-11(14)3)13(20)9-24-16(21)12-5-7-18-8-6-12/h5-8,19H,4,9H2,1-3H3
InChIKeyKKWIJJFGBWEYTB-UHFFFAOYSA-N
XLogP2.24
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyridine-4-carboxylate?
The IUPAC name of [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyridine-4-carboxylate (CID 2390784) is [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyridine-4-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccncc2)c1C.
What is the InChIKey of [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyridine-4-carboxylate?
The InChIKey is KKWIJJFGBWEYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-4-23-17(22)14-10(2)15(19-11(14)3)13(20)9-24-16(21)12-5-7-18-8-6-12/h5-8,19H,4,9H2,1-3H3.
What are the key properties of [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyridine-4-carboxylate?
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyridine-4-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyridine-4-carboxylate is sourced from PubChem (CID 2390784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).