About 2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde
2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde (PubChem CID 170083235) has the molecular formula C26H24ClN5O3
and a molecular weight of 489.96 g/mol. Its IUPAC name is 2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde.
Molecular Properties
| Compound Name | 2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde |
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| PubChem CID | 170083235 |
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| Molecular Formula | C26H24ClN5O3 |
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| Molecular Weight | 489.96 g/mol |
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| Exact Mass | 489.16 |
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| IUPAC Name | 2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde |
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| SMILES | CNc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c2c1N1C(C=O)CCN1C |
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| InChI | InChI=1S/C26H24ClN5O3/c1-28-22-14-30-26-23(24(22)32-16(15-33)10-11-31(32)2)20(13-29-26)25(34)19-9-8-18(12-21(19)27)35-17-6-4-3-5-7-17/h3-9,12-16,28H,10-11H2,1-2H3,(H,29,30) |
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| InChIKey | BDODALWYVMDDHY-UHFFFAOYSA-N |
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| XLogP | 4.91 |
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| TPSA | 90.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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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 | 489.96 |
| LogP ≤ 5 | 4.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde?
The IUPAC name of 2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde (CID 170083235) is 2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde.
What is the SMILES notation for 2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde?
The canonical SMILES for 2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde is CNc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c2c1N1C(C=O)CCN1C.
What is the InChIKey of 2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde?
The InChIKey is BDODALWYVMDDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O3/c1-28-22-14-30-26-23(24(22)32-16(15-33)10-11-31(32)2)20(13-29-26)25(34)19-9-8-18(12-21(19)27)35-17-6-4-3-5-7-17/h3-9,12-16,28H,10-11H2,1-2H3,(H,29,30).
What are the key properties of 2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde?
2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde has a molecular weight of 489.96 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde is sourced from PubChem (CID 170083235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).