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

C30H23N3O6S — CID 73224483

IUPAC5-acetyl-N-[4-[3-[(3-hydroxy-4-methoxyanilino)methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(NC=C2C(=O)Nc3cc(C(=O)c4ccc(NC(=O)c5ccc(C(C)=O)s5)cc4)ccc32)cc1O
InChIInChI=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)
InChIKeyWDAPUNQVHOWYPC-UHFFFAOYSA-N
MW553.60 g/mol
LogP5.55
Rot. Bonds8

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 Name5-acetyl-N-[4-[3-[(3-hydroxy-4-methoxyanilino)methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide
PubChem CID73224483
Molecular FormulaC30H23N3O6S
Molecular Weight553.60 g/mol
Exact Mass553.13
IUPAC Name5-acetyl-N-[4-[3-[(3-hydroxy-4-methoxyanilino)methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(NC=C2C(=O)Nc3cc(C(=O)c4ccc(NC(=O)c5ccc(C(C)=O)s5)cc4)ccc32)cc1O
InChIInChI=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)
InChIKeyWDAPUNQVHOWYPC-UHFFFAOYSA-N
XLogP5.55
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.60
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).