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

C21H12ClFN2O3 — CID 16741552

IUPAC3-(5-chloro-1-methylindol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc(Cl)ccc21
InChIInChI=1S/C21H12ClFN2O3/c1-25-8-14(12-6-10(22)2-4-16(12)25)18-19(21(27)24-20(18)26)15-9-28-17-5-3-11(23)7-13(15)17/h2-9H,1H3,(H,24,26,27)
InChIKeyXAGNSTCBIXPKPO-UHFFFAOYSA-N
MW394.79 g/mol
LogP4.28
Rot. Bonds2

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

3-(5-chloro-1-methylindol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione (PubChem CID 16741552) has the molecular formula C21H12ClFN2O3 and a molecular weight of 394.79 g/mol. Its IUPAC name is 3-(5-chloro-1-methylindol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-chloro-1-methylindol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione
PubChem CID16741552
Molecular FormulaC21H12ClFN2O3
Molecular Weight394.79 g/mol
Exact Mass394.05
IUPAC Name3-(5-chloro-1-methylindol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc(Cl)ccc21
InChIInChI=1S/C21H12ClFN2O3/c1-25-8-14(12-6-10(22)2-4-16(12)25)18-19(21(27)24-20(18)26)15-9-28-17-5-3-11(23)7-13(15)17/h2-9H,1H3,(H,24,26,27)
InChIKeyXAGNSTCBIXPKPO-UHFFFAOYSA-N
XLogP4.28
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.79
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-1-methylindol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(5-chloro-1-methylindol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione (CID 16741552) is 3-(5-chloro-1-methylindol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-chloro-1-methylindol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(5-chloro-1-methylindol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione is Cn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc(Cl)ccc21.
What is the InChIKey of 3-(5-chloro-1-methylindol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione?
The InChIKey is XAGNSTCBIXPKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClFN2O3/c1-25-8-14(12-6-10(22)2-4-16(12)25)18-19(21(27)24-20(18)26)15-9-28-17-5-3-11(23)7-13(15)17/h2-9H,1H3,(H,24,26,27).
What are the key properties of 3-(5-chloro-1-methylindol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione?
3-(5-chloro-1-methylindol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione has a molecular weight of 394.79 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-methylindol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 16741552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).