2-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione

C24H21N3O5 — CID 41476389

IUPAC2-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
SMILESCc1cc(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(C)n1CCc1ccccc1
InChIInChI=1S/C24H21N3O5/c1-15-12-20(16(2)25(15)11-10-17-6-4-3-5-7-17)22(28)14-26-23(29)19-9-8-18(27(31)32)13-21(19)24(26)30/h3-9,12-13H,10-11,14H2,1-2H3
InChIKeyDBNXYRWIALVPFZ-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.73
Rot. Bonds7

About 2-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione

2-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione (PubChem CID 41476389) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
PubChem CID41476389
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name2-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
SMILESCc1cc(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(C)n1CCc1ccccc1
InChIInChI=1S/C24H21N3O5/c1-15-12-20(16(2)25(15)11-10-17-6-4-3-5-7-17)22(28)14-26-23(29)19-9-8-18(27(31)32)13-21(19)24(26)30/h3-9,12-13H,10-11,14H2,1-2H3
InChIKeyDBNXYRWIALVPFZ-UHFFFAOYSA-N
XLogP3.73
TPSA102.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2706852
2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2581407
5,6-dichloro-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
CID 2490696
[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510664
2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 2704927
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
methyl 4-[3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,5-dimethylpyrrol-1-yl]butanoate
CID 7960058
1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-thiomorpholin-4-ylethanone
CID 56524842
1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone
CID 8827244
2-[4-[benzyl(propyl)amino]butyl]-5-nitroisoindole-1,3-dione
CID 14985666
2-(1,3-dimethylbenzimidazol-2-ylidene)-4-(5-nitro-1,3-dioxoisoindol-2-yl)-3-oxobutanenitrile
CID 27011267
2-[2-(4-iodophenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 27999930

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione (CID 41476389) is 2-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione is Cc1cc(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(C)n1CCc1ccccc1.
What is the InChIKey of 2-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The InChIKey is DBNXYRWIALVPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-15-12-20(16(2)25(15)11-10-17-6-4-3-5-7-17)22(28)14-26-23(29)19-9-8-18(27(31)32)13-21(19)24(26)30/h3-9,12-13H,10-11,14H2,1-2H3.
What are the key properties of 2-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione?
2-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione has a molecular weight of 431.45 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 41476389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).