About 5-bromo-1-(4-fluorophenyl)indole;5-bromo-1H-indole;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-5-iodoindole
5-bromo-1-(4-fluorophenyl)indole;5-bromo-1H-indole;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-5-iodoindole (PubChem CID 164990681) has the molecular formula C42H28Br2F3I2N3
and a molecular weight of 1045.32 g/mol. Its IUPAC name is 5-bromo-1-(4-fluorophenyl)indole;5-bromo-1H-indole;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-5-iodoindole.
Molecular Properties
| Compound Name | 5-bromo-1-(4-fluorophenyl)indole;5-bromo-1H-indole;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-5-iodoindole |
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| PubChem CID | 164990681 |
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| Molecular Formula | C42H28Br2F3I2N3 |
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| Molecular Weight | 1045.32 g/mol |
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| Exact Mass | 1042.87 |
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| IUPAC Name | 5-bromo-1-(4-fluorophenyl)indole;5-bromo-1H-indole;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-5-iodoindole |
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| SMILES | Brc1ccc2[nH]ccc2c1.Fc1ccc(-n2ccc3cc(Br)ccc32)cc1.Fc1ccc(-n2ccc3cc(I)ccc32)cc1.Fc1ccc(I)cc1 |
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| InChI | InChI=1S/C14H9BrFN.C14H9FIN.C8H6BrN.C6H4FI/c15-11-1-6-14-10(9-11)7-8-17(14)13-4-2-12(16)3-5-13;15-11-1-4-13(5-2-11)17-8-7-10-9-12(16)3-6-14(10)17;9-7-1-2-8-6(5-7)3-4-10-8;7-5-1-3-6(8)4-2-5/h2*1-9H;1-5,10H;1-4H |
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| InChIKey | GUSWDWVSFWCQSM-UHFFFAOYSA-N |
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| XLogP | 14.27 |
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| TPSA | 25.65 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1045.32 |
| LogP ≤ 5 | 14.27 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-bromo-1-(4-fluorophenyl)indole;5-bromo-1H-indole;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-5-iodoindole?
The IUPAC name of 5-bromo-1-(4-fluorophenyl)indole;5-bromo-1H-indole;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-5-iodoindole (CID 164990681) is 5-bromo-1-(4-fluorophenyl)indole;5-bromo-1H-indole;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-5-iodoindole.
What is the SMILES notation for 5-bromo-1-(4-fluorophenyl)indole;5-bromo-1H-indole;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-5-iodoindole?
The canonical SMILES for 5-bromo-1-(4-fluorophenyl)indole;5-bromo-1H-indole;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-5-iodoindole is Brc1ccc2[nH]ccc2c1.Fc1ccc(-n2ccc3cc(Br)ccc32)cc1.Fc1ccc(-n2ccc3cc(I)ccc32)cc1.Fc1ccc(I)cc1.
What is the InChIKey of 5-bromo-1-(4-fluorophenyl)indole;5-bromo-1H-indole;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-5-iodoindole?
The InChIKey is GUSWDWVSFWCQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFN.C14H9FIN.C8H6BrN.C6H4FI/c15-11-1-6-14-10(9-11)7-8-17(14)13-4-2-12(16)3-5-13;15-11-1-4-13(5-2-11)17-8-7-10-9-12(16)3-6-14(10)17;9-7-1-2-8-6(5-7)3-4-10-8;7-5-1-3-6(8)4-2-5/h2*1-9H;1-5,10H;1-4H.
What are the key properties of 5-bromo-1-(4-fluorophenyl)indole;5-bromo-1H-indole;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-5-iodoindole?
5-bromo-1-(4-fluorophenyl)indole;5-bromo-1H-indole;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-5-iodoindole has a molecular weight of 1045.32 g/mol, XLogP of 14.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(4-fluorophenyl)indole;5-bromo-1H-indole;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-5-iodoindole is sourced from PubChem (CID 164990681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).