ethyl 3-benzyl-2,5-dioxo-3H-pyrrolo[2,1-a]isoindole-1-carboxylate

C21H17NO4 — CID 10617632

IUPACethyl 3-benzyl-2,5-dioxo-3H-pyrrolo[2,1-a]isoindole-1-carboxylate
SMILESCCOC(=O)C1=C2c3ccccc3C(=O)N2C(Cc2ccccc2)C1=O
InChIInChI=1S/C21H17NO4/c1-2-26-21(25)17-18-14-10-6-7-11-15(14)20(24)22(18)16(19(17)23)12-13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3
InChIKeyJHCXUBISGRHICL-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.61
Rot. Bonds4

About ethyl 3-benzyl-2,5-dioxo-3H-pyrrolo[2,1-a]isoindole-1-carboxylate

ethyl 3-benzyl-2,5-dioxo-3H-pyrrolo[2,1-a]isoindole-1-carboxylate (PubChem CID 10617632) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is ethyl 3-benzyl-2,5-dioxo-3H-pyrrolo[2,1-a]isoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-2,5-dioxo-3H-pyrrolo[2,1-a]isoindole-1-carboxylate
PubChem CID10617632
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Nameethyl 3-benzyl-2,5-dioxo-3H-pyrrolo[2,1-a]isoindole-1-carboxylate
SMILESCCOC(=O)C1=C2c3ccccc3C(=O)N2C(Cc2ccccc2)C1=O
InChIInChI=1S/C21H17NO4/c1-2-26-21(25)17-18-14-10-6-7-11-15(14)20(24)22(18)16(19(17)23)12-13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3
InChIKeyJHCXUBISGRHICL-UHFFFAOYSA-N
XLogP2.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione
CID 14323096
ethyl (2S)-2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-5-oxo-2H-pyrrole-4-carboxylate
CID 54680389
ethyl 1-hydroxy-3-oxoindene-2-carboxylate
CID 54678237
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-5-oxo-2-[(4-phenylmethoxyphenyl)methyl]-2H-pyrrole-1,4-dicarboxylate
CID 54735971
ethyl 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoate
CID 10670476
diethyl (2R)-2-(1,3-dioxoisoindol-2-yl)cyclopropane-1,1-dicarboxylate
CID 169410251
1,4-diacetyl-3,6-dibenzylpiperazine-2,5-dione
CID 4680633
ethyl 2-benzyl-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 10682718
ethyl 1,3-dimethyl-6-oxo-2-phenyl-2H-pyrimidine-4-carboxylate
CID 102408068
diethyl 2,6-dimethyl-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457513
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-2,5-dioxo-3H-pyrrolo[2,1-a]isoindole-1-carboxylate?
The IUPAC name of ethyl 3-benzyl-2,5-dioxo-3H-pyrrolo[2,1-a]isoindole-1-carboxylate (CID 10617632) is ethyl 3-benzyl-2,5-dioxo-3H-pyrrolo[2,1-a]isoindole-1-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-2,5-dioxo-3H-pyrrolo[2,1-a]isoindole-1-carboxylate?
The canonical SMILES for ethyl 3-benzyl-2,5-dioxo-3H-pyrrolo[2,1-a]isoindole-1-carboxylate is CCOC(=O)C1=C2c3ccccc3C(=O)N2C(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 3-benzyl-2,5-dioxo-3H-pyrrolo[2,1-a]isoindole-1-carboxylate?
The InChIKey is JHCXUBISGRHICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-2-26-21(25)17-18-14-10-6-7-11-15(14)20(24)22(18)16(19(17)23)12-13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3.
What are the key properties of ethyl 3-benzyl-2,5-dioxo-3H-pyrrolo[2,1-a]isoindole-1-carboxylate?
ethyl 3-benzyl-2,5-dioxo-3H-pyrrolo[2,1-a]isoindole-1-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-2,5-dioxo-3H-pyrrolo[2,1-a]isoindole-1-carboxylate is sourced from PubChem (CID 10617632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).