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

C22H20N2O5 — CID 2624548

IUPAC[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccccn3)c2C)cc1
InChIInChI=1S/C22H20N2O5/c1-14-12-18(20(25)13-29-22(27)19-6-4-5-11-23-19)15(2)24(14)17-9-7-16(8-10-17)21(26)28-3/h4-12H,13H2,1-3H3
InChIKeyRFOOKLUIRITYDM-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.32
Rot. Bonds6

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

[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate (PubChem CID 2624548) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
PubChem CID2624548
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccccn3)c2C)cc1
InChIInChI=1S/C22H20N2O5/c1-14-12-18(20(25)13-29-22(27)19-6-4-5-11-23-19)15(2)24(14)17-9-7-16(8-10-17)21(26)28-3/h4-12H,13H2,1-3H3
InChIKeyRFOOKLUIRITYDM-UHFFFAOYSA-N
XLogP3.32
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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] pyridine-2-carboxylate
CID 3630921
[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 7776708
[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 7776710
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 3582383
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 2470136
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 46822705
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 3495336
methyl 4-[3-[2-(2-fluorophenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 7892038
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55994837
methyl 4-[3-[2-(4-acetylphenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 26218022
methyl 4-[2,5-dimethyl-3-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]pyrrol-1-yl]benzoate
CID 29174732
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate
CID 7477490

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate?
The IUPAC name of [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate (CID 2624548) is [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate.
What is the SMILES notation for [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate?
The canonical SMILES for [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate is COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccccn3)c2C)cc1.
What is the InChIKey of [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate?
The InChIKey is RFOOKLUIRITYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-14-12-18(20(25)13-29-22(27)19-6-4-5-11-23-19)15(2)24(14)17-9-7-16(8-10-17)21(26)28-3/h4-12H,13H2,1-3H3.
What are the key properties of [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate?
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate has a molecular weight of 392.41 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate is sourced from PubChem (CID 2624548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).