[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C21H20N2O5 — CID 2686597

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)c3cc(C)n(C)c3C)cc2C1=O
InChIInChI=1S/C21H20N2O5/c1-5-8-23-19(25)15-7-6-14(10-17(15)20(23)26)21(27)28-11-18(24)16-9-12(2)22(4)13(16)3/h5-7,9-10H,1,8,11H2,2-4H3
InChIKeyLFIUZTQAEWZSJF-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.46
Rot. Bonds6

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 2686597) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID2686597
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)c3cc(C)n(C)c3C)cc2C1=O
InChIInChI=1S/C21H20N2O5/c1-5-8-23-19(25)15-7-6-14(10-17(15)20(23)26)21(27)28-11-18(24)16-9-12(2)22(4)13(16)3/h5-7,9-10H,1,8,11H2,2-4H3
InChIKeyLFIUZTQAEWZSJF-UHFFFAOYSA-N
XLogP2.46
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 2686597) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)OCC(=O)c3cc(C)n(C)c3C)cc2C1=O.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is LFIUZTQAEWZSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-5-8-23-19(25)15-7-6-14(10-17(15)20(23)26)21(27)28-11-18(24)16-9-12(2)22(4)13(16)3/h5-7,9-10H,1,8,11H2,2-4H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 2686597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).