[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate

C17H20N2O4 — CID 2522066

IUPAC[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2ccc[nH]c2=O)c1C
InChIInChI=1S/C17H20N2O4/c1-4-8-19-11(2)9-14(12(19)3)15(20)10-23-17(22)13-6-5-7-18-16(13)21/h5-7,9H,4,8,10H2,1-3H3,(H,18,21)
InChIKeyPFOFUWYTBQFUGI-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.24
Rot. Bonds6

About [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate (PubChem CID 2522066) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
PubChem CID2522066
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2ccc[nH]c2=O)c1C
InChIInChI=1S/C17H20N2O4/c1-4-8-19-11(2)9-14(12(19)3)15(20)10-23-17(22)13-6-5-7-18-16(13)21/h5-7,9H,4,8,10H2,1-3H3,(H,18,21)
InChIKeyPFOFUWYTBQFUGI-UHFFFAOYSA-N
XLogP2.24
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 16288911
[2-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-benzamidoacetate
CID 2468954
[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2472065
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2534587
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2534595
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2534924
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2536258
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2565369
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2649899
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 3692013
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate
CID 4662773
[2-(2,5-Dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8196574

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate (CID 2522066) is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate is CCCn1c(C)cc(C(=O)COC(=O)c2ccc[nH]c2=O)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is PFOFUWYTBQFUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-4-8-19-11(2)9-14(12(19)3)15(20)10-23-17(22)13-6-5-7-18-16(13)21/h5-7,9H,4,8,10H2,1-3H3,(H,18,21).
What are the key properties of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate?
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 2522066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).