[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate

C19H17NO5 — CID 7193619

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc3ccccc3o2)c1C
InChIInChI=1S/C19H17NO5/c1-10-17(12(3)21)11(2)20-18(10)14(22)9-24-19(23)16-8-13-6-4-5-7-15(13)25-16/h4-8,20H,9H2,1-3H3
InChIKeyIPCGZKGILVWTIJ-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.62
Rot. Bonds5

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate (PubChem CID 7193619) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate
PubChem CID7193619
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc3ccccc3o2)c1C
InChIInChI=1S/C19H17NO5/c1-10-17(12(3)21)11(2)20-18(10)14(22)9-24-19(23)16-8-13-6-4-5-7-15(13)25-16/h4-8,20H,9H2,1-3H3
InChIKeyIPCGZKGILVWTIJ-UHFFFAOYSA-N
XLogP3.62
TPSA89.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] naphthalene-2-carboxylate
CID 2626814
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926860
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009299
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 3284351
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 4008225
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 3343545
methyl 5-[2-(1-benzofuran-2-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16503026
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7771188
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2699723
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-ethoxybenzoate
CID 2699760
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842062
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-oxo-1-pyridinyl)acetate
CID 8986834

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate (CID 7193619) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc3ccccc3o2)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate?
The InChIKey is IPCGZKGILVWTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-10-17(12(3)21)11(2)20-18(10)14(22)9-24-19(23)16-8-13-6-4-5-7-15(13)25-16/h4-8,20H,9H2,1-3H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 7193619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).