[2-(4-iodoanilino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate

C24H21IN2O5S — CID 2350003

About [2-(4-iodoanilino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate

[2-(4-iodoanilino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate (PubChem CID 2350003) has the molecular formula C24H21IN2O5S and a molecular weight of 576.41 g/mol. Its IUPAC name is [2-(4-iodoanilino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate.

Molecular Properties

• Compound Name: [2-(4-iodoanilino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
• PubChem CID: 2350003
• Molecular Formula: C24H21IN2O5S
• Molecular Weight: 576.41 g/mol
• Exact Mass: 576.02
• IUPAC Name: [2-(4-iodoanilino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
• SMILES: C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(I)cc2)c1
• InChI: InChI=1S/C24H21IN2O5S/c1-16-13-17-5-2-3-8-22(17)27(16)33(30,31)21-7-4-6-18(14-21)24(29)32-15-23(28)26-20-11-9-19(25)10-12-20/h2-12,14,16H,13,15H2,1H3,(H,26,28)/t16-/m1/s1
• InChIKey: RTRNMGXDOIIQNK-MRXNPFEDSA-N
• XLogP: 4.23
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.41
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?

The IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate (CID 2350003) is [2-(4-iodoanilino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate.

What is the SMILES notation for [2-(4-iodoanilino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?

The canonical SMILES for [2-(4-iodoanilino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate is C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(I)cc2)c1.

What is the InChIKey of [2-(4-iodoanilino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?

The InChIKey is RTRNMGXDOIIQNK-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H21IN2O5S/c1-16-13-17-5-2-3-8-22(17)27(16)33(30,31)21-7-4-6-18(14-21)24(29)32-15-23(28)26-20-11-9-19(25)10-12-20/h2-12,14,16H,13,15H2,1H3,(H,26,28)/t16-/m1/s1.

What are the key properties of [2-(4-iodoanilino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?

[2-(4-iodoanilino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate has a molecular weight of 576.41 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-iodoanilino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate is sourced from PubChem (CID 2350003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).