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

C30H23N3O6S — CID 73224483

About 5-acetyl-N-[4-[3-[(3-hydroxy-4-methoxyanilino)methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide

5-acetyl-N-[4-[3-[(3-hydroxy-4-methoxyanilino)methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide (PubChem CID 73224483) has the molecular formula C30H23N3O6S and a molecular weight of 553.60 g/mol. Its IUPAC name is 5-acetyl-N-[4-[3-[(3-hydroxy-4-methoxyanilino)methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-acetyl-N-[4-[3-[(3-hydroxy-4-methoxyanilino)methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide
• PubChem CID: 73224483
• Molecular Formula: C30H23N3O6S
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.13
• IUPAC Name: 5-acetyl-N-[4-[3-[(3-hydroxy-4-methoxyanilino)methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide
• SMILES: COc1ccc(NC=C2C(=O)Nc3cc(C(=O)c4ccc(NC(=O)c5ccc(C(C)=O)s5)cc4)ccc32)cc1O
• InChI: InChI=1S/C30H23N3O6S/c1-16(34)26-11-12-27(40-26)30(38)32-19-6-3-17(4-7-19)28(36)18-5-9-21-22(29(37)33-23(21)13-18)15-31-20-8-10-25(39-2)24(35)14-20/h3-15,31,35H,1-2H3,(H,32,38)(H,33,37)
• InChIKey: WDAPUNQVHOWYPC-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.60
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-[4-[3-[(3-hydroxy-4-methoxyanilino)methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide?

The IUPAC name of 5-acetyl-N-[4-[3-[(3-hydroxy-4-methoxyanilino)methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide (CID 73224483) is 5-acetyl-N-[4-[3-[(3-hydroxy-4-methoxyanilino)methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-acetyl-N-[4-[3-[(3-hydroxy-4-methoxyanilino)methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide?

The canonical SMILES for 5-acetyl-N-[4-[3-[(3-hydroxy-4-methoxyanilino)methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide is COc1ccc(NC=C2C(=O)Nc3cc(C(=O)c4ccc(NC(=O)c5ccc(C(C)=O)s5)cc4)ccc32)cc1O.

What is the InChIKey of 5-acetyl-N-[4-[3-[(3-hydroxy-4-methoxyanilino)methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide?

The InChIKey is WDAPUNQVHOWYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O6S/c1-16(34)26-11-12-27(40-26)30(38)32-19-6-3-17(4-7-19)28(36)18-5-9-21-22(29(37)33-23(21)13-18)15-31-20-8-10-25(39-2)24(35)14-20/h3-15,31,35H,1-2H3,(H,32,38)(H,33,37).

What are the key properties of 5-acetyl-N-[4-[3-[(3-hydroxy-4-methoxyanilino)methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide?

5-acetyl-N-[4-[3-[(3-hydroxy-4-methoxyanilino)methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide has a molecular weight of 553.60 g/mol, XLogP of 5.55, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-N-[4-[3-[(3-hydroxy-4-methoxyanilino)methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 73224483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).