5-[(Z)-[6-[[5-(4-formylphenyl)-4-oxo-1H-pyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

C29H22N4O6 — CID 163813583

About 5-[(Z)-[6-[[5-(4-formylphenyl)-4-oxo-1H-pyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

5-[(Z)-[6-[[5-(4-formylphenyl)-4-oxo-1H-pyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (PubChem CID 163813583) has the molecular formula C29H22N4O6 and a molecular weight of 522.52 g/mol. Its IUPAC name is 5-[(Z)-[6-[[5-(4-formylphenyl)-4-oxo-1H-pyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(Z)-[6-[[5-(4-formylphenyl)-4-oxo-1H-pyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• PubChem CID: 163813583
• Molecular Formula: C29H22N4O6
• Molecular Weight: 522.52 g/mol
• Exact Mass: 522.15
• IUPAC Name: 5-[(Z)-[6-[[5-(4-formylphenyl)-4-oxo-1H-pyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)c4c[nH]cc(-c5ccc(C=O)cc5)c4=O)ccc32)c(C)c1C(=O)O
• InChI: InChI=1S/C29H22N4O6/c1-14-23(31-15(2)25(14)29(38)39)10-20-19-8-7-18(9-24(19)33-27(20)36)32-28(37)22-12-30-11-21(26(22)35)17-5-3-16(13-34)4-6-17/h3-13,31H,1-2H3,(H,30,35)(H,32,37)(H,33,36)(H,38,39)/b20-10-
• InChIKey: NPJRAOKNFPQTHM-JMIUGGIZSA-N
• XLogP: 4.24
• TPSA: 161.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.52
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[6-[[5-(4-formylphenyl)-4-oxo-1H-pyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?

The IUPAC name of 5-[(Z)-[6-[[5-(4-formylphenyl)-4-oxo-1H-pyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (CID 163813583) is 5-[(Z)-[6-[[5-(4-formylphenyl)-4-oxo-1H-pyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.

What is the SMILES notation for 5-[(Z)-[6-[[5-(4-formylphenyl)-4-oxo-1H-pyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?

The canonical SMILES for 5-[(Z)-[6-[[5-(4-formylphenyl)-4-oxo-1H-pyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)c4c[nH]cc(-c5ccc(C=O)cc5)c4=O)ccc32)c(C)c1C(=O)O.

What is the InChIKey of 5-[(Z)-[6-[[5-(4-formylphenyl)-4-oxo-1H-pyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?

The InChIKey is NPJRAOKNFPQTHM-JMIUGGIZSA-N. The full InChI is InChI=1S/C29H22N4O6/c1-14-23(31-15(2)25(14)29(38)39)10-20-19-8-7-18(9-24(19)33-27(20)36)32-28(37)22-12-30-11-21(26(22)35)17-5-3-16(13-34)4-6-17/h3-13,31H,1-2H3,(H,30,35)(H,32,37)(H,33,36)(H,38,39)/b20-10-.

What are the key properties of 5-[(Z)-[6-[[5-(4-formylphenyl)-4-oxo-1H-pyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?

5-[(Z)-[6-[[5-(4-formylphenyl)-4-oxo-1H-pyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 522.52 g/mol, XLogP of 4.24, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-[6-[[5-(4-formylphenyl)-4-oxo-1H-pyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 163813583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).