6-hydroxy-3-iodo-2-[3-[[2-(3-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid

C24H17I2N3O5 — CID 86763338

About 6-hydroxy-3-iodo-2-[3-[[2-(3-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid

6-hydroxy-3-iodo-2-[3-[[2-(3-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid (PubChem CID 86763338) has the molecular formula C24H17I2N3O5 and a molecular weight of 681.22 g/mol. Its IUPAC name is 6-hydroxy-3-iodo-2-[3-[[2-(3-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 6-hydroxy-3-iodo-2-[3-[[2-(3-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid
• PubChem CID: 86763338
• Molecular Formula: C24H17I2N3O5
• Molecular Weight: 681.22 g/mol
• Exact Mass: 680.93
• IUPAC Name: 6-hydroxy-3-iodo-2-[3-[[2-(3-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid
• SMILES: Cn1c(-c2cccc(NC(=O)C(=O)Nc3cccc(I)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21
• InChI: InChI=1S/C24H17I2N3O5/c1-29-18-11-19(30)17(24(33)34)10-16(18)20(26)21(29)12-4-2-6-14(8-12)27-22(31)23(32)28-15-7-3-5-13(25)9-15/h2-11,30H,1H3,(H,27,31)(H,28,32)(H,33,34)
• InChIKey: DILTUNPCLHJXTO-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 120.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.22
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-iodo-2-[3-[[2-(3-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid?

The IUPAC name of 6-hydroxy-3-iodo-2-[3-[[2-(3-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid (CID 86763338) is 6-hydroxy-3-iodo-2-[3-[[2-(3-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid.

What is the SMILES notation for 6-hydroxy-3-iodo-2-[3-[[2-(3-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid?

The canonical SMILES for 6-hydroxy-3-iodo-2-[3-[[2-(3-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid is Cn1c(-c2cccc(NC(=O)C(=O)Nc3cccc(I)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21.

What is the InChIKey of 6-hydroxy-3-iodo-2-[3-[[2-(3-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid?

The InChIKey is DILTUNPCLHJXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17I2N3O5/c1-29-18-11-19(30)17(24(33)34)10-16(18)20(26)21(29)12-4-2-6-14(8-12)27-22(31)23(32)28-15-7-3-5-13(25)9-15/h2-11,30H,1H3,(H,27,31)(H,28,32)(H,33,34).

What are the key properties of 6-hydroxy-3-iodo-2-[3-[[2-(3-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid?

6-hydroxy-3-iodo-2-[3-[[2-(3-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid has a molecular weight of 681.22 g/mol, XLogP of 5.04, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-3-iodo-2-[3-[[2-(3-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 86763338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).