About tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate
tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate (PubChem CID 58442093) has the molecular formula C25H24Cl2N4O3
and a molecular weight of 499.40 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate |
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| PubChem CID | 58442093 |
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| Molecular Formula | C25H24Cl2N4O3 |
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| Molecular Weight | 499.40 g/mol |
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| Exact Mass | 498.12 |
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| IUPAC Name | tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate |
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| SMILES | CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(O)c2c[nH]c3ncccc23)c(Cl)n1 |
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| InChI | InChI=1S/C25H24Cl2N4O3/c1-25(2,3)34-24(33)31(14-15-6-8-16(26)9-7-15)20-11-10-18(22(27)30-20)21(32)19-13-29-23-17(19)5-4-12-28-23/h4-13,21,32H,14H2,1-3H3,(H,28,29) |
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| InChIKey | LGOJDLLRAGECDP-UHFFFAOYSA-N |
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| XLogP | 6.29 |
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| TPSA | 91.34 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 499.40 |
| LogP ≤ 5 | 6.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate (CID 58442093) is tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(O)c2c[nH]c3ncccc23)c(Cl)n1.
What is the InChIKey of tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate?
The InChIKey is LGOJDLLRAGECDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O3/c1-25(2,3)34-24(33)31(14-15-6-8-16(26)9-7-15)20-11-10-18(22(27)30-20)21(32)19-13-29-23-17(19)5-4-12-28-23/h4-13,21,32H,14H2,1-3H3,(H,28,29).
What are the key properties of tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate?
tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate has a molecular weight of 499.40 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate is sourced from PubChem (CID 58442093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).