About [3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite
[3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite (PubChem CID 143655510) has the molecular formula C32H19BrFN5S
and a molecular weight of 604.51 g/mol. Its IUPAC name is [3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite.
Molecular Properties
| Compound Name | [3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite |
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| PubChem CID | 143655510 |
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| Molecular Formula | C32H19BrFN5S |
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| Molecular Weight | 604.51 g/mol |
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| Exact Mass | 603.05 |
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| IUPAC Name | [3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite |
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| SMILES | FSc1ccc2[nH]cc(/C=N/c3ccc4c5ccccc5c5nc(-c6c[nH]c7ccc(Br)cc67)[nH]c5c4c3)c2c1 |
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| InChI | InChI=1S/C32H19BrFN5S/c33-18-5-9-29-25(11-18)27(16-37-29)32-38-30-23-4-2-1-3-21(23)22-8-6-19(12-26(22)31(30)39-32)35-14-17-15-36-28-10-7-20(40-34)13-24(17)28/h1-16,36-37H,(H,38,39)/b35-14+ |
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| InChIKey | RPBZDDIBZDFHNF-YRJKAGBCSA-N |
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| XLogP | 9.99 |
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| TPSA | 72.62 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 604.51 |
| LogP ≤ 5 | 9.99 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Analyze [3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite with MolForge
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Frequently Asked Questions
What is the IUPAC name of [3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite?
The IUPAC name of [3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite (CID 143655510) is [3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite.
What is the SMILES notation for [3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite?
The canonical SMILES for [3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite is FSc1ccc2[nH]cc(/C=N/c3ccc4c5ccccc5c5nc(-c6c[nH]c7ccc(Br)cc67)[nH]c5c4c3)c2c1.
What is the InChIKey of [3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite?
The InChIKey is RPBZDDIBZDFHNF-YRJKAGBCSA-N. The full InChI is InChI=1S/C32H19BrFN5S/c33-18-5-9-29-25(11-18)27(16-37-29)32-38-30-23-4-2-1-3-21(23)22-8-6-19(12-26(22)31(30)39-32)35-14-17-15-36-28-10-7-20(40-34)13-24(17)28/h1-16,36-37H,(H,38,39)/b35-14+.
What are the key properties of [3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite?
[3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite has a molecular weight of 604.51 g/mol, XLogP of 9.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite is sourced from PubChem (CID 143655510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).