3-(5-bromo-1H-indol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)-1-hydroxypyrrole-2,5-dione

C20H10BrFN2O4 — CID 172640017

IUPAC3-(5-bromo-1H-indol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)-1-hydroxypyrrole-2,5-dione
SMILESO=C1C(c2c[nH]c3ccc(Br)cc23)=C(c2coc3ccc(F)cc23)C(=O)N1O
InChIInChI=1S/C20H10BrFN2O4/c21-9-1-3-15-11(5-9)13(7-23-15)17-18(20(26)24(27)19(17)25)14-8-28-16-4-2-10(22)6-12(14)16/h1-8,23,27H
InChIKeyAUGAWVUYVAJQIZ-UHFFFAOYSA-N
MW441.21 g/mol
LogP4.48
Rot. Bonds2

About 3-(5-bromo-1H-indol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)-1-hydroxypyrrole-2,5-dione

3-(5-bromo-1H-indol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)-1-hydroxypyrrole-2,5-dione (PubChem CID 172640017) has the molecular formula C20H10BrFN2O4 and a molecular weight of 441.21 g/mol. Its IUPAC name is 3-(5-bromo-1H-indol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)-1-hydroxypyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-bromo-1H-indol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)-1-hydroxypyrrole-2,5-dione
PubChem CID172640017
Molecular FormulaC20H10BrFN2O4
Molecular Weight441.21 g/mol
Exact Mass439.98
IUPAC Name3-(5-bromo-1H-indol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)-1-hydroxypyrrole-2,5-dione
SMILESO=C1C(c2c[nH]c3ccc(Br)cc23)=C(c2coc3ccc(F)cc23)C(=O)N1O
InChIInChI=1S/C20H10BrFN2O4/c21-9-1-3-15-11(5-9)13(7-23-15)17-18(20(26)24(27)19(17)25)14-8-28-16-4-2-10(22)6-12(14)16/h1-8,23,27H
InChIKeyAUGAWVUYVAJQIZ-UHFFFAOYSA-N
XLogP4.48
TPSA86.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.21
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-1H-indol-3-yl)-1-hydroxy-4-(1H-pyrrol-2-yl)pyrrole-2,5-dione
CID 23651156
1-tert-butyl-3,4-bis(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione
CID 101149580
3-(4-bromophenyl)-5-fluoro-1-benzofuran
CID 10565480
3-(6-bromo-1-benzofuran-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 165437352
3-(2-bromothiophen-3-yl)-5-fluoro-1H-indole
CID 171351147
3-(1H-indol-3-yl)-4-(5-methoxy-1-benzofuran-3-yl)pyrrole-2,5-dione
CID 163360683
3-(5-chloro-1H-indol-3-yl)-5-fluoro-1H-indole
CID 171776038
5-fluoro-1H-indol-3-ol
CID 90083452
(3S,6S)-3,6-bis(5-bromo-1H-indol-3-yl)-1,4-dimethylpiperazine-2,5-dione
CID 1238850
1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione
CID 69439956
N-(3-bromophenyl)-6-fluoro-4-oxo-1H-quinoline-3-carboxamide
CID 39849718
2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 68979143

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1H-indol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)-1-hydroxypyrrole-2,5-dione?
The IUPAC name of 3-(5-bromo-1H-indol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)-1-hydroxypyrrole-2,5-dione (CID 172640017) is 3-(5-bromo-1H-indol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)-1-hydroxypyrrole-2,5-dione.
What is the SMILES notation for 3-(5-bromo-1H-indol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)-1-hydroxypyrrole-2,5-dione?
The canonical SMILES for 3-(5-bromo-1H-indol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)-1-hydroxypyrrole-2,5-dione is O=C1C(c2c[nH]c3ccc(Br)cc23)=C(c2coc3ccc(F)cc23)C(=O)N1O.
What is the InChIKey of 3-(5-bromo-1H-indol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)-1-hydroxypyrrole-2,5-dione?
The InChIKey is AUGAWVUYVAJQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10BrFN2O4/c21-9-1-3-15-11(5-9)13(7-23-15)17-18(20(26)24(27)19(17)25)14-8-28-16-4-2-10(22)6-12(14)16/h1-8,23,27H.
What are the key properties of 3-(5-bromo-1H-indol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)-1-hydroxypyrrole-2,5-dione?
3-(5-bromo-1H-indol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)-1-hydroxypyrrole-2,5-dione has a molecular weight of 441.21 g/mol, XLogP of 4.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1H-indol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)-1-hydroxypyrrole-2,5-dione is sourced from PubChem (CID 172640017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).