[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-cyanobenzoate

C19H20N2O3 — CID 2649845

IUPAC[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-cyanobenzoate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2ccc(C#N)cc2)c1C
InChIInChI=1S/C19H20N2O3/c1-4-9-21-13(2)10-17(14(21)3)18(22)12-24-19(23)16-7-5-15(11-20)6-8-16/h5-8,10H,4,9,12H2,1-3H3
InChIKeyYXXZQUVMMZFKDT-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.43
Rot. Bonds6

About [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-cyanobenzoate

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-cyanobenzoate (PubChem CID 2649845) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-cyanobenzoate
PubChem CID2649845
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-cyanobenzoate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2ccc(C#N)cc2)c1C
InChIInChI=1S/C19H20N2O3/c1-4-9-21-13(2)10-17(14(21)3)18(22)12-24-19(23)16-7-5-15(11-20)6-8-16/h5-8,10H,4,9,12H2,1-3H3
InChIKeyYXXZQUVMMZFKDT-UHFFFAOYSA-N
XLogP3.43
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-cyanobenzoate (CID 2649845) is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-cyanobenzoate is CCCn1c(C)cc(C(=O)COC(=O)c2ccc(C#N)cc2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is YXXZQUVMMZFKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-4-9-21-13(2)10-17(14(21)3)18(22)12-24-19(23)16-7-5-15(11-20)6-8-16/h5-8,10H,4,9,12H2,1-3H3.
What are the key properties of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-cyanobenzoate?
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 324.38 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 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] 4-cyanobenzoate is sourced from PubChem (CID 2649845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).