2-[3-tert-butylsulfanyl-2-(2-hydroxy-2-methylpropyl)-1-[(4-iodophenyl)methyl]indol-5-yl]oxy-N-[(4-iodophenyl)methyl]acetamide

C32H36I2N2O3S — CID 66937283

About 2-[3-tert-butylsulfanyl-2-(2-hydroxy-2-methylpropyl)-1-[(4-iodophenyl)methyl]indol-5-yl]oxy-N-[(4-iodophenyl)methyl]acetamide

2-[3-tert-butylsulfanyl-2-(2-hydroxy-2-methylpropyl)-1-[(4-iodophenyl)methyl]indol-5-yl]oxy-N-[(4-iodophenyl)methyl]acetamide (PubChem CID 66937283) has the molecular formula C32H36I2N2O3S and a molecular weight of 782.53 g/mol. Its IUPAC name is 2-[3-tert-butylsulfanyl-2-(2-hydroxy-2-methylpropyl)-1-[(4-iodophenyl)methyl]indol-5-yl]oxy-N-[(4-iodophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-tert-butylsulfanyl-2-(2-hydroxy-2-methylpropyl)-1-[(4-iodophenyl)methyl]indol-5-yl]oxy-N-[(4-iodophenyl)methyl]acetamide
• PubChem CID: 66937283
• Molecular Formula: C32H36I2N2O3S
• Molecular Weight: 782.53 g/mol
• Exact Mass: 782.05
• IUPAC Name: 2-[3-tert-butylsulfanyl-2-(2-hydroxy-2-methylpropyl)-1-[(4-iodophenyl)methyl]indol-5-yl]oxy-N-[(4-iodophenyl)methyl]acetamide
• SMILES: CC(C)(O)Cc1c(SC(C)(C)C)c2cc(OCC(=O)NCc3ccc(I)cc3)ccc2n1Cc1ccc(I)cc1
• InChI: InChI=1S/C32H36I2N2O3S/c1-31(2,3)40-30-26-16-25(39-20-29(37)35-18-21-6-10-23(33)11-7-21)14-15-27(26)36(28(30)17-32(4,5)38)19-22-8-12-24(34)13-9-22/h6-16,38H,17-20H2,1-5H3,(H,35,37)
• InChIKey: IPYGXLHTLHBYEQ-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 63.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.53
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
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-[3-tert-butylsulfanyl-2-(2-hydroxy-2-methylpropyl)-1-[(4-iodophenyl)methyl]indol-5-yl]oxy-N-[(4-iodophenyl)methyl]acetamide?

The IUPAC name of 2-[3-tert-butylsulfanyl-2-(2-hydroxy-2-methylpropyl)-1-[(4-iodophenyl)methyl]indol-5-yl]oxy-N-[(4-iodophenyl)methyl]acetamide (CID 66937283) is 2-[3-tert-butylsulfanyl-2-(2-hydroxy-2-methylpropyl)-1-[(4-iodophenyl)methyl]indol-5-yl]oxy-N-[(4-iodophenyl)methyl]acetamide.

What is the SMILES notation for 2-[3-tert-butylsulfanyl-2-(2-hydroxy-2-methylpropyl)-1-[(4-iodophenyl)methyl]indol-5-yl]oxy-N-[(4-iodophenyl)methyl]acetamide?

The canonical SMILES for 2-[3-tert-butylsulfanyl-2-(2-hydroxy-2-methylpropyl)-1-[(4-iodophenyl)methyl]indol-5-yl]oxy-N-[(4-iodophenyl)methyl]acetamide is CC(C)(O)Cc1c(SC(C)(C)C)c2cc(OCC(=O)NCc3ccc(I)cc3)ccc2n1Cc1ccc(I)cc1.

What is the InChIKey of 2-[3-tert-butylsulfanyl-2-(2-hydroxy-2-methylpropyl)-1-[(4-iodophenyl)methyl]indol-5-yl]oxy-N-[(4-iodophenyl)methyl]acetamide?

The InChIKey is IPYGXLHTLHBYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36I2N2O3S/c1-31(2,3)40-30-26-16-25(39-20-29(37)35-18-21-6-10-23(33)11-7-21)14-15-27(26)36(28(30)17-32(4,5)38)19-22-8-12-24(34)13-9-22/h6-16,38H,17-20H2,1-5H3,(H,35,37).

What are the key properties of 2-[3-tert-butylsulfanyl-2-(2-hydroxy-2-methylpropyl)-1-[(4-iodophenyl)methyl]indol-5-yl]oxy-N-[(4-iodophenyl)methyl]acetamide?

2-[3-tert-butylsulfanyl-2-(2-hydroxy-2-methylpropyl)-1-[(4-iodophenyl)methyl]indol-5-yl]oxy-N-[(4-iodophenyl)methyl]acetamide has a molecular weight of 782.53 g/mol, XLogP of 7.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butylsulfanyl-2-(2-hydroxy-2-methylpropyl)-1-[(4-iodophenyl)methyl]indol-5-yl]oxy-N-[(4-iodophenyl)methyl]acetamide is sourced from PubChem (CID 66937283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).