About 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide (PubChem CID 507858) has the molecular formula C26H22FN5O5
and a molecular weight of 503.49 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide.
Molecular Properties
| Compound Name | 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide |
|---|
| PubChem CID | 507858 |
|---|
| Molecular Formula | C26H22FN5O5 |
|---|
| Molecular Weight | 503.49 g/mol |
|---|
| Exact Mass | 503.16 |
|---|
| IUPAC Name | 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide |
|---|
| SMILES | Cc1cc(NC(=O)c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)on1 |
|---|
| InChI | InChI=1S/C26H22FN5O5/c1-15-13-20(37-30-15)29-24(34)17-7-8-19(27)21-18(14-28-22(17)21)23(33)26(36)32-11-9-31(10-12-32)25(35)16-5-3-2-4-6-16/h2-8,13-14,28H,9-12H2,1H3,(H,29,34) |
|---|
| InChIKey | OVXDQOLMORJYCT-UHFFFAOYSA-N |
|---|
| XLogP | 3.02 |
|---|
| TPSA | 128.61 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 503.49 |
| LogP ≤ 5 | 3.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
|---|
Analyze 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide?
The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide (CID 507858) is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide?
The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide is Cc1cc(NC(=O)c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)on1.
What is the InChIKey of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide?
The InChIKey is OVXDQOLMORJYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O5/c1-15-13-20(37-30-15)29-24(34)17-7-8-19(27)21-18(14-28-22(17)21)23(33)26(36)32-11-9-31(10-12-32)25(35)16-5-3-2-4-6-16/h2-8,13-14,28H,9-12H2,1H3,(H,29,34).
What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide?
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide has a molecular weight of 503.49 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 507858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).