About tert-butyl 2-(methylcarbamoyl)-6-[[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]pyridine-4-carboxylate
tert-butyl 2-(methylcarbamoyl)-6-[[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]pyridine-4-carboxylate (PubChem CID 138706694) has the molecular formula C27H28N4O5S
and a molecular weight of 520.61 g/mol. Its IUPAC name is tert-butyl 2-(methylcarbamoyl)-6-[[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]pyridine-4-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 2-(methylcarbamoyl)-6-[[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]pyridine-4-carboxylate |
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| PubChem CID | 138706694 |
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| Molecular Formula | C27H28N4O5S |
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| Molecular Weight | 520.61 g/mol |
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| Exact Mass | 520.18 |
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| IUPAC Name | tert-butyl 2-(methylcarbamoyl)-6-[[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]pyridine-4-carboxylate |
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| SMILES | CNC(=O)c1cc(C(=O)OC(C)(C)C)cc(Cc2ccnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)n1 |
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| InChI | InChI=1S/C27H28N4O5S/c1-17-6-8-21(9-7-17)37(34,35)31-13-11-22-18(10-12-29-24(22)31)14-20-15-19(26(33)36-27(2,3)4)16-23(30-20)25(32)28-5/h6-13,15-16H,14H2,1-5H3,(H,28,32) |
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| InChIKey | MDKOKAKYPGSMBK-UHFFFAOYSA-N |
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| XLogP | 3.88 |
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| TPSA | 120.25 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 520.61 |
| LogP ≤ 5 | 3.88 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-(methylcarbamoyl)-6-[[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]pyridine-4-carboxylate?
The IUPAC name of tert-butyl 2-(methylcarbamoyl)-6-[[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]pyridine-4-carboxylate (CID 138706694) is tert-butyl 2-(methylcarbamoyl)-6-[[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(methylcarbamoyl)-6-[[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]pyridine-4-carboxylate?
The canonical SMILES for tert-butyl 2-(methylcarbamoyl)-6-[[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]pyridine-4-carboxylate is CNC(=O)c1cc(C(=O)OC(C)(C)C)cc(Cc2ccnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)n1.
What is the InChIKey of tert-butyl 2-(methylcarbamoyl)-6-[[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]pyridine-4-carboxylate?
The InChIKey is MDKOKAKYPGSMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S/c1-17-6-8-21(9-7-17)37(34,35)31-13-11-22-18(10-12-29-24(22)31)14-20-15-19(26(33)36-27(2,3)4)16-23(30-20)25(32)28-5/h6-13,15-16H,14H2,1-5H3,(H,28,32).
What are the key properties of tert-butyl 2-(methylcarbamoyl)-6-[[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]pyridine-4-carboxylate?
tert-butyl 2-(methylcarbamoyl)-6-[[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]pyridine-4-carboxylate has a molecular weight of 520.61 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(methylcarbamoyl)-6-[[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 138706694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).