About tert-butyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate
tert-butyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate (PubChem CID 90071331) has the molecular formula C31H31BrN4O5S
and a molecular weight of 651.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate |
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| PubChem CID | 90071331 |
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| Molecular Formula | C31H31BrN4O5S |
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| Molecular Weight | 651.58 g/mol |
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| Exact Mass | 650.12 |
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| IUPAC Name | tert-butyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate |
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| SMILES | Cc1ccc(S(=O)(=O)n2cc(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4)c(C#N)c3)c3cc(Br)cnc32)cc1 |
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| InChI | InChI=1S/C31H31BrN4O5S/c1-20-5-8-25(9-6-20)42(38,39)36-19-27(26-16-23(32)18-34-29(26)36)21-7-10-28(22(15-21)17-33)40-24-11-13-35(14-12-24)30(37)41-31(2,3)4/h5-10,15-16,18-19,24H,11-14H2,1-4H3 |
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| InChIKey | YMKQQORDEWVYIJ-UHFFFAOYSA-N |
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| XLogP | 6.66 |
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| TPSA | 114.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 651.58 |
| LogP ≤ 5 | 6.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate (CID 90071331) is tert-butyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4)c(C#N)c3)c3cc(Br)cnc32)cc1.
What is the InChIKey of tert-butyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate?
The InChIKey is YMKQQORDEWVYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrN4O5S/c1-20-5-8-25(9-6-20)42(38,39)36-19-27(26-16-23(32)18-34-29(26)36)21-7-10-28(22(15-21)17-33)40-24-11-13-35(14-12-24)30(37)41-31(2,3)4/h5-10,15-16,18-19,24H,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate has a molecular weight of 651.58 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 90071331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).