About 4-[4-(4-chlorophenyl)-4-(3-oxo-1H-isoindole-2-carbonyl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
4-[4-(4-chlorophenyl)-4-(3-oxo-1H-isoindole-2-carbonyl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 66873170) has the molecular formula C28H23ClN4O4
and a molecular weight of 514.97 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-4-(3-oxo-1H-isoindole-2-carbonyl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.
Molecular Properties
| Compound Name | 4-[4-(4-chlorophenyl)-4-(3-oxo-1H-isoindole-2-carbonyl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid |
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| PubChem CID | 66873170 |
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| Molecular Formula | C28H23ClN4O4 |
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| Molecular Weight | 514.97 g/mol |
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| Exact Mass | 514.14 |
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| IUPAC Name | 4-[4-(4-chlorophenyl)-4-(3-oxo-1H-isoindole-2-carbonyl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid |
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| SMILES | O=C(O)c1cnc2[nH]ccc2c1N1CCC(C(=O)N2Cc3ccccc3C2=O)(c2ccc(Cl)cc2)CC1 |
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| InChI | InChI=1S/C28H23ClN4O4/c29-19-7-5-18(6-8-19)28(27(37)33-16-17-3-1-2-4-20(17)25(33)34)10-13-32(14-11-28)23-21-9-12-30-24(21)31-15-22(23)26(35)36/h1-9,12,15H,10-11,13-14,16H2,(H,30,31)(H,35,36) |
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| InChIKey | QMUURIPSPGXWBB-UHFFFAOYSA-N |
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| XLogP | 4.64 |
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| TPSA | 106.60 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.97 |
| LogP ≤ 5 | 4.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-(4-chlorophenyl)-4-(3-oxo-1H-isoindole-2-carbonyl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)-4-(3-oxo-1H-isoindole-2-carbonyl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 66873170) is 4-[4-(4-chlorophenyl)-4-(3-oxo-1H-isoindole-2-carbonyl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-4-(3-oxo-1H-isoindole-2-carbonyl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)-4-(3-oxo-1H-isoindole-2-carbonyl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is O=C(O)c1cnc2[nH]ccc2c1N1CCC(C(=O)N2Cc3ccccc3C2=O)(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-4-(3-oxo-1H-isoindole-2-carbonyl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is QMUURIPSPGXWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O4/c29-19-7-5-18(6-8-19)28(27(37)33-16-17-3-1-2-4-20(17)25(33)34)10-13-32(14-11-28)23-21-9-12-30-24(21)31-15-22(23)26(35)36/h1-9,12,15H,10-11,13-14,16H2,(H,30,31)(H,35,36).
What are the key properties of 4-[4-(4-chlorophenyl)-4-(3-oxo-1H-isoindole-2-carbonyl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
4-[4-(4-chlorophenyl)-4-(3-oxo-1H-isoindole-2-carbonyl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 514.97 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-4-(3-oxo-1H-isoindole-2-carbonyl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 66873170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).