1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
C33H28N8O5P2 — CID 157058212
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
SMILESCC(=O)c1c[nH]c2ncccc12.O=C(O)c1cn(P)c2ncccc12.O=Cc1c[nH]c2ncccc12.O=Cc1cn(P)c2ncccc12
InChIInChI=1S/C9H8N2O.C8H7N2O2P.C8H7N2OP.C8H6N2O/c1-6(12)8-5-11-9-7(8)3-2-4-10-9;11-8(12)6-4-10(13)7-5(6)2-1-3-9-7;11-5-6-4-10(12)8-7(6)2-1-3-9-8;11-5-6-4-10-8-7(6)2-1-3-9-8/h2-5H,1H3,(H,10,11);1-4H,13H2,(H,11,12);1-5H,12H2;1-5H,(H,9,10)
InChIKeyAAZUPNMCJMEUHB-UHFFFAOYSA-N
MW678.59 g/mol
LogP6.00
Rot. Bonds4
About 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (PubChem CID 157058212) has the molecular formula C33H28N8O5P2 and a molecular weight of 678.59 g/mol. Its IUPAC name is 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.
Molecular Properties
| Compound Name | 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone |
|---|---|
| PubChem CID | 157058212 |
| Molecular Formula | C33H28N8O5P2 |
| Molecular Weight | 678.59 g/mol |
| Exact Mass | 678.17 |
| IUPAC Name | 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone |
| SMILES | CC(=O)c1c[nH]c2ncccc12.O=C(O)c1cn(P)c2ncccc12.O=Cc1c[nH]c2ncccc12.O=Cc1cn(P)c2ncccc12 |
| InChI | InChI=1S/C9H8N2O.C8H7N2O2P.C8H7N2OP.C8H6N2O/c1-6(12)8-5-11-9-7(8)3-2-4-10-9;11-8(12)6-4-10(13)7-5(6)2-1-3-9-7;11-5-6-4-10(12)8-7(6)2-1-3-9-8;11-5-6-4-10-8-7(6)2-1-3-9-8/h2-5H,1H3,(H,10,11);1-4H,13H2,(H,11,12);1-5H,12H2;1-5H,(H,9,10) |
| InChIKey | AAZUPNMCJMEUHB-UHFFFAOYSA-N |
| XLogP | 6.00 |
| TPSA | 181.51 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 48 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 678.59 |
| LogP ≤ 5 | 6.00 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The IUPAC name of 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (CID 157058212) is 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.
What is the SMILES notation for 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The canonical SMILES for 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is CC(=O)c1c[nH]c2ncccc12.O=C(O)c1cn(P)c2ncccc12.O=Cc1c[nH]c2ncccc12.O=Cc1cn(P)c2ncccc12.
What is the InChIKey of 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The InChIKey is AAZUPNMCJMEUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O.C8H7N2O2P.C8H7N2OP.C8H6N2O/c1-6(12)8-5-11-9-7(8)3-2-4-10-9;11-8(12)6-4-10(13)7-5(6)2-1-3-9-7;11-5-6-4-10(12)8-7(6)2-1-3-9-8;11-5-6-4-10-8-7(6)2-1-3-9-8/h2-5H,1H3,(H,10,11);1-4H,13H2,(H,11,12);1-5H,12H2;1-5H,(H,9,10).
What are the key properties of 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone has a molecular weight of 678.59 g/mol, XLogP of 6.00, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is sourced from PubChem (CID 157058212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157058212 — identifiers, structure, computed properties (public domain)
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