About 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 59238638) has the molecular formula C43H38N4O4S
and a molecular weight of 706.87 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.
Molecular Properties
| Compound Name | 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine |
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| PubChem CID | 59238638 |
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| Molecular Formula | C43H38N4O4S |
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| Molecular Weight | 706.87 g/mol |
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| Exact Mass | 706.26 |
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| IUPAC Name | 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine |
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| SMILES | O=S(=O)(c1ccccc1)n1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(C3CCC4(CC3)OCCO4)cnc21 |
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| InChI | InChI=1S/C43H38N4O4S/c48-52(49,38-19-11-4-12-20-38)46-31-40(39-27-33(28-44-41(39)46)32-21-23-42(24-22-32)50-25-26-51-42)34-29-45-47(30-34)43(35-13-5-1-6-14-35,36-15-7-2-8-16-36)37-17-9-3-10-18-37/h1-20,27-32H,21-26H2 |
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| InChIKey | KTHYGEBPPSGNER-UHFFFAOYSA-N |
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| XLogP | 8.38 |
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| TPSA | 88.24 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 706.87 |
| LogP ≤ 5 | 8.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 59238638) is 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)n1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(C3CCC4(CC3)OCCO4)cnc21.
What is the InChIKey of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is KTHYGEBPPSGNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N4O4S/c48-52(49,38-19-11-4-12-20-38)46-31-40(39-27-33(28-44-41(39)46)32-21-23-42(24-22-32)50-25-26-51-42)34-29-45-47(30-34)43(35-13-5-1-6-14-35,36-15-7-2-8-16-36)37-17-9-3-10-18-37/h1-20,27-32H,21-26H2.
What are the key properties of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 706.87 g/mol, XLogP of 8.38, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59238638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).