3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-diethyl-4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoic acid

C38H40F3N3O3S — CID 69476413

About 3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-diethyl-4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoic acid

3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-diethyl-4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoic acid (PubChem CID 69476413) has the molecular formula C38H40F3N3O3S and a molecular weight of 675.82 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-diethyl-4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-diethyl-4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoic acid
• PubChem CID: 69476413
• Molecular Formula: C38H40F3N3O3S
• Molecular Weight: 675.82 g/mol
• Exact Mass: 675.27
• IUPAC Name: 3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-diethyl-4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoic acid
• SMILES: CCC(CC)(C(=O)O)C(Cc1ccc(-c2ccc(C(F)(F)F)nc2)cc1)c1[nH]c2ccc(OCc3ccccn3)cc2c1SC(C)(C)C
• InChI: InChI=1S/C38H40F3N3O3S/c1-6-37(7-2,35(45)46)30(20-24-11-13-25(14-12-24)26-15-18-32(43-22-26)38(39,40)41)33-34(48-36(3,4)5)29-21-28(16-17-31(29)44-33)47-23-27-10-8-9-19-42-27/h8-19,21-22,30,44H,6-7,20,23H2,1-5H3,(H,45,46)
• InChIKey: NUEGPBNMNNGQBP-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.82
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-diethyl-4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoic acid?

The IUPAC name of 3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-diethyl-4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoic acid (CID 69476413) is 3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-diethyl-4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoic acid.

What is the SMILES notation for 3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-diethyl-4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoic acid?

The canonical SMILES for 3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-diethyl-4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoic acid is CCC(CC)(C(=O)O)C(Cc1ccc(-c2ccc(C(F)(F)F)nc2)cc1)c1[nH]c2ccc(OCc3ccccn3)cc2c1SC(C)(C)C.

What is the InChIKey of 3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-diethyl-4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoic acid?

The InChIKey is NUEGPBNMNNGQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F3N3O3S/c1-6-37(7-2,35(45)46)30(20-24-11-13-25(14-12-24)26-15-18-32(43-22-26)38(39,40)41)33-34(48-36(3,4)5)29-21-28(16-17-31(29)44-33)47-23-27-10-8-9-19-42-27/h8-19,21-22,30,44H,6-7,20,23H2,1-5H3,(H,45,46).

What are the key properties of 3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-diethyl-4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoic acid?

3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-diethyl-4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoic acid has a molecular weight of 675.82 g/mol, XLogP of 10.33, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-diethyl-4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoic acid is sourced from PubChem (CID 69476413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).