3-(1-benzofuran-3-yl)-4-[5-bromo-1-(2-hydroxyethyl)indol-3-yl]pyrrole-2,5-dione

C22H15BrN2O4 — CID 71734778

IUPAC3-(1-benzofuran-3-yl)-4-[5-bromo-1-(2-hydroxyethyl)indol-3-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCO)c3ccc(Br)cc23)=C1c1coc2ccccc12
InChIInChI=1S/C22H15BrN2O4/c23-12-5-6-17-14(9-12)15(10-25(17)7-8-26)19-20(22(28)24-21(19)27)16-11-29-18-4-2-1-3-13(16)18/h1-6,9-11,26H,7-8H2,(H,24,27,28)
InChIKeyVVOSOZGTVRIAAV-UHFFFAOYSA-N
MW451.28 g/mol
LogP3.71
Rot. Bonds4

About 3-(1-benzofuran-3-yl)-4-[5-bromo-1-(2-hydroxyethyl)indol-3-yl]pyrrole-2,5-dione

3-(1-benzofuran-3-yl)-4-[5-bromo-1-(2-hydroxyethyl)indol-3-yl]pyrrole-2,5-dione (PubChem CID 71734778) has the molecular formula C22H15BrN2O4 and a molecular weight of 451.28 g/mol. Its IUPAC name is 3-(1-benzofuran-3-yl)-4-[5-bromo-1-(2-hydroxyethyl)indol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-benzofuran-3-yl)-4-[5-bromo-1-(2-hydroxyethyl)indol-3-yl]pyrrole-2,5-dione
PubChem CID71734778
Molecular FormulaC22H15BrN2O4
Molecular Weight451.28 g/mol
Exact Mass450.02
IUPAC Name3-(1-benzofuran-3-yl)-4-[5-bromo-1-(2-hydroxyethyl)indol-3-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCO)c3ccc(Br)cc23)=C1c1coc2ccccc12
InChIInChI=1S/C22H15BrN2O4/c23-12-5-6-17-14(9-12)15(10-25(17)7-8-26)19-20(22(28)24-21(19)27)16-11-29-18-4-2-1-3-13(16)18/h1-6,9-11,26H,7-8H2,(H,24,27,28)
InChIKeyVVOSOZGTVRIAAV-UHFFFAOYSA-N
XLogP3.71
TPSA84.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.28
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1-benzofuran-3-yl)-4-[5-bromo-1-[3-(methylamino)propyl]indol-3-yl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
CID 71734856
3-(1-benzofuran-3-yl)-4-(5-fluoro-1-methylindol-3-yl)pyrrole-2,5-dione
CID 16741551
3-[5-bromo-1-[2-(dimethylamino)ethyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409275
3-(1-benzofuran-3-yl)-4-(5-cyclopropyl-1-methylindol-3-yl)pyrrole-2,5-dione
CID 16741728
3-(1-benzofuran-3-yl)-4-(7-hydroxy-1-methylindol-3-yl)pyrrole-2,5-dione
CID 16741730
3-(6-bromo-1-benzofuran-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 165437352
3-[1-(4-hydroxybutyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327930
3-[5-bromo-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409607
3-(1-benzofuran-3-yl)-4-(6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione
CID 71733646
3-[1-(3-aminopropyl)-5-bromoindol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione
CID 22409840
3-[5-bromo-1-[3-(dimethylamino)-2-hydroxypropyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409298
2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine
CID 22409989

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-3-yl)-4-[5-bromo-1-(2-hydroxyethyl)indol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(1-benzofuran-3-yl)-4-[5-bromo-1-(2-hydroxyethyl)indol-3-yl]pyrrole-2,5-dione (CID 71734778) is 3-(1-benzofuran-3-yl)-4-[5-bromo-1-(2-hydroxyethyl)indol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-benzofuran-3-yl)-4-[5-bromo-1-(2-hydroxyethyl)indol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(1-benzofuran-3-yl)-4-[5-bromo-1-(2-hydroxyethyl)indol-3-yl]pyrrole-2,5-dione is O=C1NC(=O)C(c2cn(CCO)c3ccc(Br)cc23)=C1c1coc2ccccc12.
What is the InChIKey of 3-(1-benzofuran-3-yl)-4-[5-bromo-1-(2-hydroxyethyl)indol-3-yl]pyrrole-2,5-dione?
The InChIKey is VVOSOZGTVRIAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2O4/c23-12-5-6-17-14(9-12)15(10-25(17)7-8-26)19-20(22(28)24-21(19)27)16-11-29-18-4-2-1-3-13(16)18/h1-6,9-11,26H,7-8H2,(H,24,27,28).
What are the key properties of 3-(1-benzofuran-3-yl)-4-[5-bromo-1-(2-hydroxyethyl)indol-3-yl]pyrrole-2,5-dione?
3-(1-benzofuran-3-yl)-4-[5-bromo-1-(2-hydroxyethyl)indol-3-yl]pyrrole-2,5-dione has a molecular weight of 451.28 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-3-yl)-4-[5-bromo-1-(2-hydroxyethyl)indol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 71734778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).