2-[3-tert-butylsulfanyl-2-(2-hydroxy-2-methylpropyl)-1-(pyridin-4-ylmethyl)indol-5-yl]oxy-N-(4-fluorophenyl)acetamide

C30H34FN3O3S — CID 66937282

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

2-[3-tert-butylsulfanyl-2-(2-hydroxy-2-methylpropyl)-1-(pyridin-4-ylmethyl)indol-5-yl]oxy-N-(4-fluorophenyl)acetamide (PubChem CID 66937282) has the molecular formula C30H34FN3O3S and a molecular weight of 535.69 g/mol. Its IUPAC name is 2-[3-tert-butylsulfanyl-2-(2-hydroxy-2-methylpropyl)-1-(pyridin-4-ylmethyl)indol-5-yl]oxy-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-tert-butylsulfanyl-2-(2-hydroxy-2-methylpropyl)-1-(pyridin-4-ylmethyl)indol-5-yl]oxy-N-(4-fluorophenyl)acetamide
• PubChem CID: 66937282
• Molecular Formula: C30H34FN3O3S
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.23
• IUPAC Name: 2-[3-tert-butylsulfanyl-2-(2-hydroxy-2-methylpropyl)-1-(pyridin-4-ylmethyl)indol-5-yl]oxy-N-(4-fluorophenyl)acetamide
• SMILES: CC(C)(O)Cc1c(SC(C)(C)C)c2cc(OCC(=O)Nc3ccc(F)cc3)ccc2n1Cc1ccncc1
• InChI: InChI=1S/C30H34FN3O3S/c1-29(2,3)38-28-24-16-23(37-19-27(35)33-22-8-6-21(31)7-9-22)10-11-25(24)34(26(28)17-30(4,5)36)18-20-12-14-32-15-13-20/h6-16,36H,17-19H2,1-5H3,(H,33,35)
• InChIKey: WYKCBUFKGRJMRK-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butylsulfanyl-2-(2-hydroxy-2-methylpropyl)-1-(pyridin-4-ylmethyl)indol-5-yl]oxy-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[3-tert-butylsulfanyl-2-(2-hydroxy-2-methylpropyl)-1-(pyridin-4-ylmethyl)indol-5-yl]oxy-N-(4-fluorophenyl)acetamide (CID 66937282) is 2-[3-tert-butylsulfanyl-2-(2-hydroxy-2-methylpropyl)-1-(pyridin-4-ylmethyl)indol-5-yl]oxy-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[3-tert-butylsulfanyl-2-(2-hydroxy-2-methylpropyl)-1-(pyridin-4-ylmethyl)indol-5-yl]oxy-N-(4-fluorophenyl)acetamide is CC(C)(O)Cc1c(SC(C)(C)C)c2cc(OCC(=O)Nc3ccc(F)cc3)ccc2n1Cc1ccncc1.

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

The InChIKey is WYKCBUFKGRJMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O3S/c1-29(2,3)38-28-24-16-23(37-19-27(35)33-22-8-6-21(31)7-9-22)10-11-25(24)34(26(28)17-30(4,5)36)18-20-12-14-32-15-13-20/h6-16,36H,17-19H2,1-5H3,(H,33,35).

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

2-[3-tert-butylsulfanyl-2-(2-hydroxy-2-methylpropyl)-1-(pyridin-4-ylmethyl)indol-5-yl]oxy-N-(4-fluorophenyl)acetamide has a molecular weight of 535.69 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butylsulfanyl-2-(2-hydroxy-2-methylpropyl)-1-(pyridin-4-ylmethyl)indol-5-yl]oxy-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 66937282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).