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

C21H20N2O3 — CID 7477490

IUPAC[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccccn2)c(C)n1Cc1ccccc1
InChIInChI=1S/C21H20N2O3/c1-15-12-18(16(2)23(15)13-17-8-4-3-5-9-17)20(24)14-26-21(25)19-10-6-7-11-22-19/h3-12H,13-14H2,1-2H3
InChIKeyQLKJSIXLOCUWLG-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.59
Rot. Bonds6

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

[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate (PubChem CID 7477490) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate
PubChem CID7477490
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccccn2)c(C)n1Cc1ccccc1
InChIInChI=1S/C21H20N2O3/c1-15-12-18(16(2)23(15)13-17-8-4-3-5-9-17)20(24)14-26-21(25)19-10-6-7-11-22-19/h3-12H,13-14H2,1-2H3
InChIKeyQLKJSIXLOCUWLG-UHFFFAOYSA-N
XLogP3.59
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[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] 3,4,5-trichloropyridine-2-carboxylate
CID 16509051
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chlorobenzoate
CID 7860046
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 3630921
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 7726496
[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] 2-(4-methoxyphenoxy)acetate
CID 7846817
[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 7776708
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 2624548
[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 7776710
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-phenylbutanoate
CID 16504398

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate?
The IUPAC name of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate (CID 7477490) is [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate.
What is the SMILES notation for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate?
The canonical SMILES for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate is Cc1cc(C(=O)COC(=O)c2ccccn2)c(C)n1Cc1ccccc1.
What is the InChIKey of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate?
The InChIKey is QLKJSIXLOCUWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-15-12-18(16(2)23(15)13-17-8-4-3-5-9-17)20(24)14-26-21(25)19-10-6-7-11-22-19/h3-12H,13-14H2,1-2H3.
What are the key properties of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate?
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.59, 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] pyridine-2-carboxylate is sourced from PubChem (CID 7477490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).