N-(4-acetamidophenyl)-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide;N-[4-(methanesulfonamido)phenyl]-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide
C45H36N8O7S — CID 158635036
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-(4-acetamidophenyl)-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide;N-[4-(methanesulfonamido)phenyl]-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide
SMILESCC(=O)Nc1ccc(NC(=O)C(=O)c2c(-c3cccnc3)cc3ccccn23)cc1.CS(=O)(=O)Nc1ccc(NC(=O)C(=O)c2c(-c3cccnc3)cc3ccccn23)cc1
InChIInChI=1S/C23H18N4O3.C22H18N4O4S/c1-15(28)25-17-7-9-18(10-8-17)26-23(30)22(29)21-20(16-5-4-11-24-14-16)13-19-6-2-3-12-27(19)21;1-31(29,30)25-17-9-7-16(8-10-17)24-22(28)21(27)20-19(15-5-4-11-23-14-15)13-18-6-2-3-12-26(18)20/h2-14H,1H3,(H,25,28)(H,26,30);2-14,25H,1H3,(H,24,28)
InChIKeyHZQYSRBEOBDRDZ-UHFFFAOYSA-N
MW832.90 g/mol
LogP6.98
Rot. Bonds11
About N-(4-acetamidophenyl)-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide;N-[4-(methanesulfonamido)phenyl]-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide
N-(4-acetamidophenyl)-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide;N-[4-(methanesulfonamido)phenyl]-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide (PubChem CID 158635036) has the molecular formula C45H36N8O7S and a molecular weight of 832.90 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide;N-[4-(methanesulfonamido)phenyl]-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide.
Molecular Properties
| Compound Name | N-(4-acetamidophenyl)-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide;N-[4-(methanesulfonamido)phenyl]-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide |
|---|---|
| PubChem CID | 158635036 |
| Molecular Formula | C45H36N8O7S |
| Molecular Weight | 832.90 g/mol |
| Exact Mass | 832.24 |
| IUPAC Name | N-(4-acetamidophenyl)-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide;N-[4-(methanesulfonamido)phenyl]-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide |
| SMILES | CC(=O)Nc1ccc(NC(=O)C(=O)c2c(-c3cccnc3)cc3ccccn23)cc1.CS(=O)(=O)Nc1ccc(NC(=O)C(=O)c2c(-c3cccnc3)cc3ccccn23)cc1 |
| InChI | InChI=1S/C23H18N4O3.C22H18N4O4S/c1-15(28)25-17-7-9-18(10-8-17)26-23(30)22(29)21-20(16-5-4-11-24-14-16)13-19-6-2-3-12-27(19)21;1-31(29,30)25-17-9-7-16(8-10-17)24-22(28)21(27)20-19(15-5-4-11-23-14-15)13-18-6-2-3-12-26(18)20/h2-14H,1H3,(H,25,28)(H,26,30);2-14,25H,1H3,(H,24,28) |
| InChIKey | HZQYSRBEOBDRDZ-UHFFFAOYSA-N |
| XLogP | 6.98 |
| TPSA | 202.21 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 61 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 832.90 |
| LogP ≤ 5 | 6.98 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-(4-acetamidophenyl)-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide;N-[4-(methanesulfonamido)phenyl]-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide;N-[4-(methanesulfonamido)phenyl]-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide (CID 158635036) is N-(4-acetamidophenyl)-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide;N-[4-(methanesulfonamido)phenyl]-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide;N-[4-(methanesulfonamido)phenyl]-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide;N-[4-(methanesulfonamido)phenyl]-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide is CC(=O)Nc1ccc(NC(=O)C(=O)c2c(-c3cccnc3)cc3ccccn23)cc1.CS(=O)(=O)Nc1ccc(NC(=O)C(=O)c2c(-c3cccnc3)cc3ccccn23)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide;N-[4-(methanesulfonamido)phenyl]-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide?
The InChIKey is HZQYSRBEOBDRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3.C22H18N4O4S/c1-15(28)25-17-7-9-18(10-8-17)26-23(30)22(29)21-20(16-5-4-11-24-14-16)13-19-6-2-3-12-27(19)21;1-31(29,30)25-17-9-7-16(8-10-17)24-22(28)21(27)20-19(15-5-4-11-23-14-15)13-18-6-2-3-12-26(18)20/h2-14H,1H3,(H,25,28)(H,26,30);2-14,25H,1H3,(H,24,28).
What are the key properties of N-(4-acetamidophenyl)-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide;N-[4-(methanesulfonamido)phenyl]-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide?
N-(4-acetamidophenyl)-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide;N-[4-(methanesulfonamido)phenyl]-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide has a molecular weight of 832.90 g/mol, XLogP of 6.98, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide;N-[4-(methanesulfonamido)phenyl]-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide is sourced from PubChem (CID 158635036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158635036 — identifiers, structure, computed properties (public domain)
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