2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione

C23H17N3O7 — CID 4827018

IUPAC2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
SMILESCc1cc(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C23H17N3O7/c1-12-8-16(13(2)25(12)14-6-7-19-20(9-14)33-11-32-19)18(27)10-24-22(28)15-4-3-5-17(26(30)31)21(15)23(24)29/h3-9H,10-11H2,1-2H3
InChIKeyUMZYMJDMMGSPJI-UHFFFAOYSA-N
MW447.40 g/mol
LogP3.21
Rot. Bonds5

About 2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione

2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione (PubChem CID 4827018) has the molecular formula C23H17N3O7 and a molecular weight of 447.40 g/mol. Its IUPAC name is 2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
PubChem CID4827018
Molecular FormulaC23H17N3O7
Molecular Weight447.40 g/mol
Exact Mass447.11
IUPAC Name2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
SMILESCc1cc(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C23H17N3O7/c1-12-8-16(13(2)25(12)14-6-7-19-20(9-14)33-11-32-19)18(27)10-24-22(28)15-4-3-5-17(26(30)31)21(15)23(24)29/h3-9H,10-11H2,1-2H3
InChIKeyUMZYMJDMMGSPJI-UHFFFAOYSA-N
XLogP3.21
TPSA120.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564528
2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 2704927
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 7563739
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2588033
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 5129614
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2097743
3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2622530
(5S)-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 41136655
3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-dipropylimidazolidine-2,4-dione
CID 2579755
(5S)-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 2604883
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 18093839
3'-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 4878011

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione (CID 4827018) is 2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione is Cc1cc(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(C)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The InChIKey is UMZYMJDMMGSPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O7/c1-12-8-16(13(2)25(12)14-6-7-19-20(9-14)33-11-32-19)18(27)10-24-22(28)15-4-3-5-17(26(30)31)21(15)23(24)29/h3-9H,10-11H2,1-2H3.
What are the key properties of 2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione?
2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione has a molecular weight of 447.40 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 4827018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).