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

C19H22N2O6 — CID 4790331

IUPAC[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccnc1OCC
InChIInChI=1S/C19H22N2O6/c1-5-25-17-13(8-7-9-20-17)18(23)27-10-14(22)15-11(3)21-12(4)16(15)19(24)26-6-2/h7-9,21H,5-6,10H2,1-4H3
InChIKeyJUUYUGPRJQVHLQ-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.64
Rot. Bonds8

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

[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (PubChem CID 4790331) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
PubChem CID4790331
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccnc1OCC
InChIInChI=1S/C19H22N2O6/c1-5-25-17-13(8-7-9-20-17)18(23)27-10-14(22)15-11(3)21-12(4)16(15)19(24)26-6-2/h7-9,21H,5-6,10H2,1-4H3
InChIKeyJUUYUGPRJQVHLQ-UHFFFAOYSA-N
XLogP2.64
TPSA107.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (CID 4790331) is [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccnc1OCC.
What is the InChIKey of [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is JUUYUGPRJQVHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-5-25-17-13(8-7-9-20-17)18(23)27-10-14(22)15-11(3)21-12(4)16(15)19(24)26-6-2/h7-9,21H,5-6,10H2,1-4H3.
What are the key properties of [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 374.39 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 4790331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).