3-[5-(2-cyclopropylethynyl)-1-methylindol-3-yl]-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione

C26H17FN2O3 — CID 24991913

IUPAC3-[5-(2-cyclopropylethynyl)-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(C#CC3CC3)ccc21
InChIInChI=1S/C26H17FN2O3/c1-29-12-19(17-10-15(6-8-21(17)29)5-4-14-2-3-14)23-24(26(31)28-25(23)30)20-13-32-22-9-7-16(27)11-18(20)22/h6-14H,2-3H2,1H3,(H,28,30,31)
InChIKeyZEVFHALEZXQWMF-UHFFFAOYSA-N
MW424.43 g/mol
LogP4.39
Rot. Bonds2

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

3-[5-(2-cyclopropylethynyl)-1-methylindol-3-yl]-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione (PubChem CID 24991913) has the molecular formula C26H17FN2O3 and a molecular weight of 424.43 g/mol. Its IUPAC name is 3-[5-(2-cyclopropylethynyl)-1-methylindol-3-yl]-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[5-(2-cyclopropylethynyl)-1-methylindol-3-yl]-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione
PubChem CID24991913
Molecular FormulaC26H17FN2O3
Molecular Weight424.43 g/mol
Exact Mass424.12
IUPAC Name3-[5-(2-cyclopropylethynyl)-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(C#CC3CC3)ccc21
InChIInChI=1S/C26H17FN2O3/c1-29-12-19(17-10-15(6-8-21(17)29)5-4-14-2-3-14)23-24(26(31)28-25(23)30)20-13-32-22-9-7-16(27)11-18(20)22/h6-14H,2-3H2,1H3,(H,28,30,31)
InChIKeyZEVFHALEZXQWMF-UHFFFAOYSA-N
XLogP4.39
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-cyclopropylethynyl)-1-methylindol-3-yl]-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[5-(2-cyclopropylethynyl)-1-methylindol-3-yl]-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione (CID 24991913) is 3-[5-(2-cyclopropylethynyl)-1-methylindol-3-yl]-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[5-(2-cyclopropylethynyl)-1-methylindol-3-yl]-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[5-(2-cyclopropylethynyl)-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(C#CC3CC3)ccc21.
What is the InChIKey of 3-[5-(2-cyclopropylethynyl)-1-methylindol-3-yl]-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione?
The InChIKey is ZEVFHALEZXQWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17FN2O3/c1-29-12-19(17-10-15(6-8-21(17)29)5-4-14-2-3-14)23-24(26(31)28-25(23)30)20-13-32-22-9-7-16(27)11-18(20)22/h6-14H,2-3H2,1H3,(H,28,30,31).
What are the key properties of 3-[5-(2-cyclopropylethynyl)-1-methylindol-3-yl]-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione?
3-[5-(2-cyclopropylethynyl)-1-methylindol-3-yl]-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione has a molecular weight of 424.43 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-cyclopropylethynyl)-1-methylindol-3-yl]-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 24991913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).