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

C39H42F3N3O3S — CID 69477408

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

3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-2,2-diethyl-4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoic acid (PubChem CID 69477408) has the molecular formula C39H42F3N3O3S and a molecular weight of 689.84 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-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-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-2,2-diethyl-4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoic acid
• PubChem CID: 69477408
• Molecular Formula: C39H42F3N3O3S
• Molecular Weight: 689.84 g/mol
• Exact Mass: 689.29
• IUPAC Name: 3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-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(OCc3ccc(C)cn3)cc2c1SC(C)(C)C
• InChI: InChI=1S/C39H42F3N3O3S/c1-7-38(8-2,36(46)47)31(19-25-10-12-26(13-11-25)27-14-18-33(44-22-27)39(40,41)42)34-35(49-37(4,5)6)30-20-29(16-17-32(30)45-34)48-23-28-15-9-24(3)21-43-28/h9-18,20-22,31,45H,7-8,19,23H2,1-6H3,(H,46,47)
• InChIKey: YZDLLQUZCGNJDA-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.84
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-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-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-2,2-diethyl-4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoic acid (CID 69477408) is 3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-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-[(5-methyl-2-pyridinyl)methoxy]-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-[(5-methyl-2-pyridinyl)methoxy]-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(OCc3ccc(C)cn3)cc2c1SC(C)(C)C.

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

The InChIKey is YZDLLQUZCGNJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F3N3O3S/c1-7-38(8-2,36(46)47)31(19-25-10-12-26(13-11-25)27-14-18-33(44-22-27)39(40,41)42)34-35(49-37(4,5)6)30-20-29(16-17-32(30)45-34)48-23-28-15-9-24(3)21-43-28/h9-18,20-22,31,45H,7-8,19,23H2,1-6H3,(H,46,47).

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

3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-2,2-diethyl-4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoic acid has a molecular weight of 689.84 g/mol, XLogP of 10.64, 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-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-2,2-diethyl-4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoic acid is sourced from PubChem (CID 69477408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).