About 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide (PubChem CID 5280234) has the molecular formula C23H22ClN5O4
and a molecular weight of 467.91 g/mol. Its IUPAC name is 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide.
Molecular Properties
| Compound Name | 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide |
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| PubChem CID | 5280234 |
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| Molecular Formula | C23H22ClN5O4 |
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| Molecular Weight | 467.91 g/mol |
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| Exact Mass | 467.14 |
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| IUPAC Name | 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide |
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| SMILES | CNC(=O)c1cc(Cl)nc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12 |
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| InChI | InChI=1S/C23H22ClN5O4/c1-13-12-28(22(32)14-6-4-3-5-7-14)8-9-29(13)23(33)20(30)16-11-26-18-15(21(31)25-2)10-17(24)27-19(16)18/h3-7,10-11,13,26H,8-9,12H2,1-2H3,(H,25,31)/t13-/m1/s1 |
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| InChIKey | ARXQNJSILBZKTP-CYBMUJFWSA-N |
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| XLogP | 2.13 |
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| TPSA | 115.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 467.91 |
| LogP ≤ 5 | 2.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide?
The IUPAC name of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide (CID 5280234) is 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide.
What is the SMILES notation for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide?
The canonical SMILES for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide is CNC(=O)c1cc(Cl)nc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.
What is the InChIKey of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide?
The InChIKey is ARXQNJSILBZKTP-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H22ClN5O4/c1-13-12-28(22(32)14-6-4-3-5-7-14)8-9-29(13)23(33)20(30)16-11-26-18-15(21(31)25-2)10-17(24)27-19(16)18/h3-7,10-11,13,26H,8-9,12H2,1-2H3,(H,25,31)/t13-/m1/s1.
What are the key properties of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide?
3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide has a molecular weight of 467.91 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide is sourced from PubChem (CID 5280234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).