2-(1,3-dioxoisoindol-2-yl)ethyl 4-acetyl-1H-pyrrole-2-carboxylate

C17H14N2O5 — CID 9385390

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C17H14N2O5/c1-10(20)11-8-14(18-9-11)17(23)24-7-6-19-15(21)12-4-2-3-5-13(12)16(19)22/h2-5,8-9,18H,6-7H2,1H3
InChIKeyKVASNSTWBQGJHC-UHFFFAOYSA-N
MW326.31 g/mol
LogP1.67
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)ethyl 4-acetyl-1H-pyrrole-2-carboxylate

2-(1,3-dioxoisoindol-2-yl)ethyl 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9385390) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9385390
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C17H14N2O5/c1-10(20)11-8-14(18-9-11)17(23)24-7-6-19-15(21)12-4-2-3-5-13(12)16(19)22/h2-5,8-9,18H,6-7H2,1H3
InChIKeyKVASNSTWBQGJHC-UHFFFAOYSA-N
XLogP1.67
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-acetyl-1H-pyrrole-2-carboxylate (CID 9385390) is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)c1c[nH]c(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is KVASNSTWBQGJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-10(20)11-8-14(18-9-11)17(23)24-7-6-19-15(21)12-4-2-3-5-13(12)16(19)22/h2-5,8-9,18H,6-7H2,1H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-acetyl-1H-pyrrole-2-carboxylate?
2-(1,3-dioxoisoindol-2-yl)ethyl 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 326.31 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9385390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).