3-(5-fluoro-1-methylindol-3-yl)-4-(6-hydroxy-1-benzofuran-3-yl)pyrrole-2,5-dione

C21H13FN2O4 — CID 24991569

IUPAC3-(5-fluoro-1-methylindol-3-yl)-4-(6-hydroxy-1-benzofuran-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3coc4cc(O)ccc34)C(=O)NC2=O)c2cc(F)ccc21
InChIInChI=1S/C21H13FN2O4/c1-24-8-14(13-6-10(22)2-5-16(13)24)18-19(21(27)23-20(18)26)15-9-28-17-7-11(25)3-4-12(15)17/h2-9,25H,1H3,(H,23,26,27)
InChIKeyIWZVXJGBFMZTOU-UHFFFAOYSA-N
MW376.34 g/mol
LogP3.34
Rot. Bonds2

About 3-(5-fluoro-1-methylindol-3-yl)-4-(6-hydroxy-1-benzofuran-3-yl)pyrrole-2,5-dione

3-(5-fluoro-1-methylindol-3-yl)-4-(6-hydroxy-1-benzofuran-3-yl)pyrrole-2,5-dione (PubChem CID 24991569) has the molecular formula C21H13FN2O4 and a molecular weight of 376.34 g/mol. Its IUPAC name is 3-(5-fluoro-1-methylindol-3-yl)-4-(6-hydroxy-1-benzofuran-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-fluoro-1-methylindol-3-yl)-4-(6-hydroxy-1-benzofuran-3-yl)pyrrole-2,5-dione
PubChem CID24991569
Molecular FormulaC21H13FN2O4
Molecular Weight376.34 g/mol
Exact Mass376.09
IUPAC Name3-(5-fluoro-1-methylindol-3-yl)-4-(6-hydroxy-1-benzofuran-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3coc4cc(O)ccc34)C(=O)NC2=O)c2cc(F)ccc21
InChIInChI=1S/C21H13FN2O4/c1-24-8-14(13-6-10(22)2-5-16(13)24)18-19(21(27)23-20(18)26)15-9-28-17-7-11(25)3-4-12(15)17/h2-9,25H,1H3,(H,23,26,27)
InChIKeyIWZVXJGBFMZTOU-UHFFFAOYSA-N
XLogP3.34
TPSA84.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-1-methylindol-3-yl)-4-(6-hydroxy-1-benzofuran-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(5-fluoro-1-methylindol-3-yl)-4-(6-hydroxy-1-benzofuran-3-yl)pyrrole-2,5-dione (CID 24991569) is 3-(5-fluoro-1-methylindol-3-yl)-4-(6-hydroxy-1-benzofuran-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-fluoro-1-methylindol-3-yl)-4-(6-hydroxy-1-benzofuran-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(5-fluoro-1-methylindol-3-yl)-4-(6-hydroxy-1-benzofuran-3-yl)pyrrole-2,5-dione is Cn1cc(C2=C(c3coc4cc(O)ccc34)C(=O)NC2=O)c2cc(F)ccc21.
What is the InChIKey of 3-(5-fluoro-1-methylindol-3-yl)-4-(6-hydroxy-1-benzofuran-3-yl)pyrrole-2,5-dione?
The InChIKey is IWZVXJGBFMZTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN2O4/c1-24-8-14(13-6-10(22)2-5-16(13)24)18-19(21(27)23-20(18)26)15-9-28-17-7-11(25)3-4-12(15)17/h2-9,25H,1H3,(H,23,26,27).
What are the key properties of 3-(5-fluoro-1-methylindol-3-yl)-4-(6-hydroxy-1-benzofuran-3-yl)pyrrole-2,5-dione?
3-(5-fluoro-1-methylindol-3-yl)-4-(6-hydroxy-1-benzofuran-3-yl)pyrrole-2,5-dione has a molecular weight of 376.34 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-1-methylindol-3-yl)-4-(6-hydroxy-1-benzofuran-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 24991569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).