5-acetyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide

C34H31N5O4S — CID 73224787

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'}

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).