3-(1,4-benzodioxin-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione

C20H12N2O4 — CID 134998083

IUPAC3-(1,4-benzodioxin-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2c[nH]c3ccccc23)=C1C1=COc2ccccc2O1
InChIInChI=1S/C20H12N2O4/c23-19-17(12-9-21-13-6-2-1-5-11(12)13)18(20(24)22-19)16-10-25-14-7-3-4-8-15(14)26-16/h1-10,21H,(H,22,23,24)
InChIKeyYYTKJUNJDGEKSM-UHFFFAOYSA-N
MW344.33 g/mol
LogP2.89
Rot. Bonds2

About 3-(1,4-benzodioxin-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione

3-(1,4-benzodioxin-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 134998083) has the molecular formula C20H12N2O4 and a molecular weight of 344.33 g/mol. Its IUPAC name is 3-(1,4-benzodioxin-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,4-benzodioxin-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID134998083
Molecular FormulaC20H12N2O4
Molecular Weight344.33 g/mol
Exact Mass344.08
IUPAC Name3-(1,4-benzodioxin-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2c[nH]c3ccccc23)=C1C1=COc2ccccc2O1
InChIInChI=1S/C20H12N2O4/c23-19-17(12-9-21-13-6-2-1-5-11(12)13)18(20(24)22-19)16-10-25-14-7-3-4-8-15(14)26-16/h1-10,21H,(H,22,23,24)
InChIKeyYYTKJUNJDGEKSM-UHFFFAOYSA-N
XLogP2.89
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,4-benzodioxin-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-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

3-(1H-indol-3-yl)-4-(1H-pyrrol-2-yl)pyrrole-2,5-dione
CID 23650558
3-(6-hydroxy-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 5327725
3-(6-bromo-1-benzofuran-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 165437352
3-(1H-indol-3-yl)-4-(5-methoxy-1-benzofuran-3-yl)pyrrole-2,5-dione
CID 163360683
3-(cycloheptylideneamino)-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 10639498
3,4-bis(1H-indol-3-yl)-1-methylpyrrole-2,5-dione
CID 2400
3-(1H-indol-3-yl)-4-(1-methylindol-3-yl)furan-2,5-dione
CID 14855714
2-[4-(1,4-benzodioxin-3-yl)-3-(5-fluoro-1H-indol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde
CID 174548938
3-[1-(3-aminopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 16760314
3,4-bis(5-methyl-1H-indol-3-yl)pyrrole-2,5-dione
CID 22410468
3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;5,6-bis(4-methoxyanilino)isoindole-1,3-dione
CID 161218746
3-[1-(2-aminoethyl)-4-(dimethylamino)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409286

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-benzodioxin-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,4-benzodioxin-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione (CID 134998083) is 3-(1,4-benzodioxin-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,4-benzodioxin-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,4-benzodioxin-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione is O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1C1=COc2ccccc2O1.
What is the InChIKey of 3-(1,4-benzodioxin-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is YYTKJUNJDGEKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O4/c23-19-17(12-9-21-13-6-2-1-5-11(12)13)18(20(24)22-19)16-10-25-14-7-3-4-8-15(14)26-16/h1-10,21H,(H,22,23,24).
What are the key properties of 3-(1,4-benzodioxin-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione?
3-(1,4-benzodioxin-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 344.33 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-benzodioxin-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 134998083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).