About sodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride
sodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride (PubChem CID 158954365) has the molecular formula C21H14Br2I2N3NaO2S
and a molecular weight of 809.03 g/mol. Its IUPAC name is sodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride.
Molecular Properties
| Compound Name | sodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride |
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| PubChem CID | 158954365 |
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| Molecular Formula | C21H14Br2I2N3NaO2S |
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| Molecular Weight | 809.03 g/mol |
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| Exact Mass | 806.72 |
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| IUPAC Name | sodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride |
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| SMILES | Brc1cnc2c(c1)C(I)=CC2.O=S(=O)(c1ccccc1)n1cc(I)c2cc(Br)cnc21.[H-].[Na+] |
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| InChI | InChI=1S/C13H8BrIN2O2S.C8H5BrIN.Na.H/c14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10;9-5-3-6-7(10)1-2-8(6)11-4-5;;/h1-8H;1,3-4H,2H2;;/q;;+1;-1 |
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| InChIKey | KFAVITUGLMHSRK-UHFFFAOYSA-N |
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| XLogP | 3.93 |
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| TPSA | 64.85 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 809.03 |
| LogP ≤ 5 | 3.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of sodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride?
The IUPAC name of sodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride (CID 158954365) is sodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride.
What is the SMILES notation for sodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride?
The canonical SMILES for sodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride is Brc1cnc2c(c1)C(I)=CC2.O=S(=O)(c1ccccc1)n1cc(I)c2cc(Br)cnc21.[H-].[Na+].
What is the InChIKey of sodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride?
The InChIKey is KFAVITUGLMHSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrIN2O2S.C8H5BrIN.Na.H/c14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10;9-5-3-6-7(10)1-2-8(6)11-4-5;;/h1-8H;1,3-4H,2H2;;/q;;+1;-1.
What are the key properties of sodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride?
sodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride has a molecular weight of 809.03 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride is sourced from PubChem (CID 158954365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).