[2-(4-iodoanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate

C24H21IN2O6S — CID 5106302

About [2-(4-iodoanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate

[2-(4-iodoanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate (PubChem CID 5106302) has the molecular formula C24H21IN2O6S and a molecular weight of 592.41 g/mol. Its IUPAC name is [2-(4-iodoanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate.

Molecular Properties

• Compound Name: [2-(4-iodoanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
• PubChem CID: 5106302
• Molecular Formula: C24H21IN2O6S
• Molecular Weight: 592.41 g/mol
• Exact Mass: 592.02
• IUPAC Name: [2-(4-iodoanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
• SMILES: COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)Nc1ccc(I)cc1
• InChI: InChI=1S/C24H21IN2O6S/c1-32-22-11-10-19(34(30,31)27-13-12-16-4-2-3-5-21(16)27)14-20(22)24(29)33-15-23(28)26-18-8-6-17(25)7-9-18/h2-11,14H,12-13,15H2,1H3,(H,26,28)
• InChIKey: SMXSAXMJMKPALO-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.41
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate?

The IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate (CID 5106302) is [2-(4-iodoanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate.

What is the SMILES notation for [2-(4-iodoanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate?

The canonical SMILES for [2-(4-iodoanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate is COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)Nc1ccc(I)cc1.

What is the InChIKey of [2-(4-iodoanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate?

The InChIKey is SMXSAXMJMKPALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21IN2O6S/c1-32-22-11-10-19(34(30,31)27-13-12-16-4-2-3-5-21(16)27)14-20(22)24(29)33-15-23(28)26-18-8-6-17(25)7-9-18/h2-11,14H,12-13,15H2,1H3,(H,26,28).

What are the key properties of [2-(4-iodoanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate?

[2-(4-iodoanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate has a molecular weight of 592.41 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-iodoanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate is sourced from PubChem (CID 5106302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).