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

C21H13BrN2O3 — CID 16741475

IUPAC3-(1-benzofuran-3-yl)-4-(5-bromo-1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21
InChIInChI=1S/C21H13BrN2O3/c1-24-9-14(13-8-11(22)6-7-16(13)24)18-19(21(26)23-20(18)25)15-10-27-17-5-3-2-4-12(15)17/h2-10H,1H3,(H,23,25,26)
InChIKeyQKQJCKAXFJBYKJ-UHFFFAOYSA-N
MW421.25 g/mol
LogP4.25
Rot. Bonds2

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

3-(1-benzofuran-3-yl)-4-(5-bromo-1-methylindol-3-yl)pyrrole-2,5-dione (PubChem CID 16741475) has the molecular formula C21H13BrN2O3 and a molecular weight of 421.25 g/mol. Its IUPAC name is 3-(1-benzofuran-3-yl)-4-(5-bromo-1-methylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-benzofuran-3-yl)-4-(5-bromo-1-methylindol-3-yl)pyrrole-2,5-dione
PubChem CID16741475
Molecular FormulaC21H13BrN2O3
Molecular Weight421.25 g/mol
Exact Mass420.01
IUPAC Name3-(1-benzofuran-3-yl)-4-(5-bromo-1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21
InChIInChI=1S/C21H13BrN2O3/c1-24-9-14(13-8-11(22)6-7-16(13)24)18-19(21(26)23-20(18)25)15-10-27-17-5-3-2-4-12(15)17/h2-10H,1H3,(H,23,25,26)
InChIKeyQKQJCKAXFJBYKJ-UHFFFAOYSA-N
XLogP4.25
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 54.25
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-(1-benzofuran-3-yl)-4-(5-bromo-1-methylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(1-benzofuran-3-yl)-4-(5-bromo-1-methylindol-3-yl)pyrrole-2,5-dione (CID 16741475) is 3-(1-benzofuran-3-yl)-4-(5-bromo-1-methylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-benzofuran-3-yl)-4-(5-bromo-1-methylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1-benzofuran-3-yl)-4-(5-bromo-1-methylindol-3-yl)pyrrole-2,5-dione is Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21.
What is the InChIKey of 3-(1-benzofuran-3-yl)-4-(5-bromo-1-methylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is QKQJCKAXFJBYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN2O3/c1-24-9-14(13-8-11(22)6-7-16(13)24)18-19(21(26)23-20(18)25)15-10-27-17-5-3-2-4-12(15)17/h2-10H,1H3,(H,23,25,26).
What are the key properties of 3-(1-benzofuran-3-yl)-4-(5-bromo-1-methylindol-3-yl)pyrrole-2,5-dione?
3-(1-benzofuran-3-yl)-4-(5-bromo-1-methylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 421.25 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-3-yl)-4-(5-bromo-1-methylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 16741475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).