5-[[7-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

C29H24N4O4 — CID 68871748

About 5-[[7-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

5-[[7-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (PubChem CID 68871748) has the molecular formula C29H24N4O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is 5-[[7-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[7-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• PubChem CID: 68871748
• Molecular Formula: C29H24N4O4
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.18
• IUPAC Name: 5-[[7-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• SMILES: Cc1[nH]c(C=C2C(=O)Nc3c(Nc4cccc(NC(=O)c5ccccc5)c4)cccc32)c(C)c1C(=O)O
• InChI: InChI=1S/C29H24N4O4/c1-16-24(30-17(2)25(16)29(36)37)15-22-21-12-7-13-23(26(21)33-28(22)35)31-19-10-6-11-20(14-19)32-27(34)18-8-4-3-5-9-18/h3-15,30-31H,1-2H3,(H,32,34)(H,33,35)(H,36,37)
• InChIKey: NPVFHOBMSBQKFC-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 123.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[7-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?

The IUPAC name of 5-[[7-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (CID 68871748) is 5-[[7-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.

What is the SMILES notation for 5-[[7-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?

The canonical SMILES for 5-[[7-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is Cc1[nH]c(C=C2C(=O)Nc3c(Nc4cccc(NC(=O)c5ccccc5)c4)cccc32)c(C)c1C(=O)O.

What is the InChIKey of 5-[[7-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?

The InChIKey is NPVFHOBMSBQKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O4/c1-16-24(30-17(2)25(16)29(36)37)15-22-21-12-7-13-23(26(21)33-28(22)35)31-19-10-6-11-20(14-19)32-27(34)18-8-4-3-5-9-18/h3-15,30-31H,1-2H3,(H,32,34)(H,33,35)(H,36,37).

What are the key properties of 5-[[7-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?

5-[[7-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 492.54 g/mol, XLogP of 5.82, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[7-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 68871748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).