3-(5-bromo-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione

C22H15BrN2O4 — CID 44582745

IUPAC3-(5-bromo-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(Br)ccc21
InChIInChI=1S/C22H15BrN2O4/c1-25-8-15(14-7-12(23)3-5-17(14)25)19-20(22(28)24-21(19)27)16-10-29-18-6-11(9-26)2-4-13(16)18/h2-8,10,26H,9H2,1H3,(H,24,27,28)
InChIKeyGAVPKFXPGFHFSY-UHFFFAOYSA-N
MW451.28 g/mol
LogP3.75
Rot. Bonds3

About 3-(5-bromo-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione

3-(5-bromo-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione (PubChem CID 44582745) has the molecular formula C22H15BrN2O4 and a molecular weight of 451.28 g/mol. Its IUPAC name is 3-(5-bromo-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-bromo-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione
PubChem CID44582745
Molecular FormulaC22H15BrN2O4
Molecular Weight451.28 g/mol
Exact Mass450.02
IUPAC Name3-(5-bromo-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(Br)ccc21
InChIInChI=1S/C22H15BrN2O4/c1-25-8-15(14-7-12(23)3-5-17(14)25)19-20(22(28)24-21(19)27)16-10-29-18-6-11(9-26)2-4-13(16)18/h2-8,10,26H,9H2,1H3,(H,24,27,28)
InChIKeyGAVPKFXPGFHFSY-UHFFFAOYSA-N
XLogP3.75
TPSA84.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.28
LogP ≤ 53.75
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-bromo-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(5-bromo-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione (CID 44582745) is 3-(5-bromo-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-bromo-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(5-bromo-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione is Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(Br)ccc21.
What is the InChIKey of 3-(5-bromo-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione?
The InChIKey is GAVPKFXPGFHFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2O4/c1-25-8-15(14-7-12(23)3-5-17(14)25)19-20(22(28)24-21(19)27)16-10-29-18-6-11(9-26)2-4-13(16)18/h2-8,10,26H,9H2,1H3,(H,24,27,28).
What are the key properties of 3-(5-bromo-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione?
3-(5-bromo-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione has a molecular weight of 451.28 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 44582745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).