About 5-acetyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide
5-acetyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide (PubChem CID 73224787) has the molecular formula C34H31N5O4S
and a molecular weight of 605.72 g/mol. Its IUPAC name is 5-acetyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide.
Molecular Properties
| Compound Name | 5-acetyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide |
|---|
| PubChem CID | 73224787 |
|---|
| Molecular Formula | C34H31N5O4S |
|---|
| Molecular Weight | 605.72 g/mol |
|---|
| Exact Mass | 605.21 |
|---|
| IUPAC Name | 5-acetyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide |
|---|
| SMILES | CC(=O)c1ccc(C(=O)Nc2cccc(C(=O)c3ccc4c(c3)NC(=O)C4=CNc3ccc(N4CCN(C)CC4)cc3)c2)s1 |
|---|
| InChI | InChI=1S/C34H31N5O4S/c1-21(40)30-12-13-31(44-30)34(43)36-25-5-3-4-22(18-25)32(41)23-6-11-27-28(33(42)37-29(27)19-23)20-35-24-7-9-26(10-8-24)39-16-14-38(2)15-17-39/h3-13,18-20,35H,14-17H2,1-2H3,(H,36,43)(H,37,42) |
|---|
| InChIKey | BLSNIDBRHKFXCP-UHFFFAOYSA-N |
|---|
| XLogP | 5.59 |
|---|
| TPSA | 110.85 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 44 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 605.72 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze 5-acetyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-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 5-acetyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-acetyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide (CID 73224787) is 5-acetyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-acetyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-acetyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide is CC(=O)c1ccc(C(=O)Nc2cccc(C(=O)c3ccc4c(c3)NC(=O)C4=CNc3ccc(N4CCN(C)CC4)cc3)c2)s1.
What is the InChIKey of 5-acetyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide?
The InChIKey is BLSNIDBRHKFXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O4S/c1-21(40)30-12-13-31(44-30)34(43)36-25-5-3-4-22(18-25)32(41)23-6-11-27-28(33(42)37-29(27)19-23)20-35-24-7-9-26(10-8-24)39-16-14-38(2)15-17-39/h3-13,18-20,35H,14-17H2,1-2H3,(H,36,43)(H,37,42).
What are the key properties of 5-acetyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide?
5-acetyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide has a molecular weight of 605.72 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 73224787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).