About tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 122675055) has the molecular formula C23H27ClN4O5
and a molecular weight of 474.95 g/mol. Its IUPAC name is tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate |
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| PubChem CID | 122675055 |
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| Molecular Formula | C23H27ClN4O5 |
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| Molecular Weight | 474.95 g/mol |
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| Exact Mass | 474.17 |
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| IUPAC Name | tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate |
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| SMILES | CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(C(O)c2c[nH]c3ncc(Cl)cc23)cn1 |
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| InChI | InChI=1S/C23H27ClN4O5/c1-22(2,3)32-20(30)28(21(31)33-23(4,5)6)17-8-7-13(10-25-17)18(29)16-12-27-19-15(16)9-14(24)11-26-19/h7-12,18,29H,1-6H3,(H,26,27) |
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| InChIKey | XHVLVMPQFCHPDQ-UHFFFAOYSA-N |
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| XLogP | 5.37 |
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| TPSA | 117.64 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 474.95 |
| LogP ≤ 5 | 5.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 122675055) is tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(C(O)c2c[nH]c3ncc(Cl)cc23)cn1.
What is the InChIKey of tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is XHVLVMPQFCHPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O5/c1-22(2,3)32-20(30)28(21(31)33-23(4,5)6)17-8-7-13(10-25-17)18(29)16-12-27-19-15(16)9-14(24)11-26-19/h7-12,18,29H,1-6H3,(H,26,27).
What are the key properties of tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 474.95 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 122675055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).