[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

C21H22N2O5 — CID 2113123

IUPAC[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)c1cc(C)n(Cc2ccco2)c1C
InChIInChI=1S/C21H22N2O5/c1-4-26-20-17(8-5-9-22-20)21(25)28-13-19(24)18-11-14(2)23(15(18)3)12-16-7-6-10-27-16/h5-11H,4,12-13H2,1-3H3
InChIKeyDUNPAYSIWIBJPH-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.58
Rot. Bonds8

About [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (PubChem CID 2113123) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
PubChem CID2113123
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)c1cc(C)n(Cc2ccco2)c1C
InChIInChI=1S/C21H22N2O5/c1-4-26-20-17(8-5-9-22-20)21(25)28-13-19(24)18-11-14(2)23(15(18)3)12-16-7-6-10-27-16/h5-11H,4,12-13H2,1-3H3
InChIKeyDUNPAYSIWIBJPH-UHFFFAOYSA-N
XLogP3.58
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (CID 2113123) is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OCC(=O)c1cc(C)n(Cc2ccco2)c1C.
What is the InChIKey of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is DUNPAYSIWIBJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-4-26-20-17(8-5-9-22-20)21(25)28-13-19(24)18-11-14(2)23(15(18)3)12-16-7-6-10-27-16/h5-11H,4,12-13H2,1-3H3.
What are the key properties of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 2113123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).