2-oxo-3-[C-phenyl-N-[1-[2-(1,3-thiazol-2-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid

C29H22N4O4S — CID 123977456

About 2-oxo-3-[C-phenyl-N-[1-[2-(1,3-thiazol-2-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid

2-oxo-3-[C-phenyl-N-[1-[2-(1,3-thiazol-2-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid (PubChem CID 123977456) has the molecular formula C29H22N4O4S and a molecular weight of 522.59 g/mol. Its IUPAC name is 2-oxo-3-[C-phenyl-N-[1-[2-(1,3-thiazol-2-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-oxo-3-[C-phenyl-N-[1-[2-(1,3-thiazol-2-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid
• PubChem CID: 123977456
• Molecular Formula: C29H22N4O4S
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.14
• IUPAC Name: 2-oxo-3-[C-phenyl-N-[1-[2-(1,3-thiazol-2-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc2c(c1)CCN2C(=O)Cc1nccs1)c1ccccc1
• InChI: InChI=1S/C29H22N4O4S/c34-25(16-24-30-11-13-38-24)33-12-10-18-14-20(7-9-23(18)33)31-27(17-4-2-1-3-5-17)26-21-8-6-19(29(36)37)15-22(21)32-28(26)35/h1-9,11,13-15,26H,10,12,16H2,(H,32,35)(H,36,37)/b31-27+
• InChIKey: LWJDFBOWZHGJSH-TVKQRKNISA-N
• XLogP: 4.83
• TPSA: 111.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-[C-phenyl-N-[1-[2-(1,3-thiazol-2-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid?

The IUPAC name of 2-oxo-3-[C-phenyl-N-[1-[2-(1,3-thiazol-2-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid (CID 123977456) is 2-oxo-3-[C-phenyl-N-[1-[2-(1,3-thiazol-2-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid.

What is the SMILES notation for 2-oxo-3-[C-phenyl-N-[1-[2-(1,3-thiazol-2-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid?

The canonical SMILES for 2-oxo-3-[C-phenyl-N-[1-[2-(1,3-thiazol-2-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid is O=C(O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc2c(c1)CCN2C(=O)Cc1nccs1)c1ccccc1.

What is the InChIKey of 2-oxo-3-[C-phenyl-N-[1-[2-(1,3-thiazol-2-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid?

The InChIKey is LWJDFBOWZHGJSH-TVKQRKNISA-N. The full InChI is InChI=1S/C29H22N4O4S/c34-25(16-24-30-11-13-38-24)33-12-10-18-14-20(7-9-23(18)33)31-27(17-4-2-1-3-5-17)26-21-8-6-19(29(36)37)15-22(21)32-28(26)35/h1-9,11,13-15,26H,10,12,16H2,(H,32,35)(H,36,37)/b31-27+.

What are the key properties of 2-oxo-3-[C-phenyl-N-[1-[2-(1,3-thiazol-2-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid?

2-oxo-3-[C-phenyl-N-[1-[2-(1,3-thiazol-2-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid has a molecular weight of 522.59 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxo-3-[C-phenyl-N-[1-[2-(1,3-thiazol-2-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid is sourced from PubChem (CID 123977456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).