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

C36H39FN4O3S — CID 69480007

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

3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-diethyl-4-[4-(5-fluoropyrimidin-2-yl)phenyl]butanoic acid (PubChem CID 69480007) has the molecular formula C36H39FN4O3S and a molecular weight of 626.80 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-diethyl-4-[4-(5-fluoropyrimidin-2-yl)phenyl]butanoic acid.

Molecular Properties

• Compound Name: 3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-diethyl-4-[4-(5-fluoropyrimidin-2-yl)phenyl]butanoic acid
• PubChem CID: 69480007
• Molecular Formula: C36H39FN4O3S
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.27
• IUPAC Name: 3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-diethyl-4-[4-(5-fluoropyrimidin-2-yl)phenyl]butanoic acid
• SMILES: CCC(CC)(C(=O)O)C(Cc1ccc(-c2ncc(F)cn2)cc1)c1[nH]c2ccc(OCc3ccccn3)cc2c1SC(C)(C)C
• InChI: InChI=1S/C36H39FN4O3S/c1-6-36(7-2,34(42)43)29(18-23-11-13-24(14-12-23)33-39-20-25(37)21-40-33)31-32(45-35(3,4)5)28-19-27(15-16-30(28)41-31)44-22-26-10-8-9-17-38-26/h8-17,19-21,29,41H,6-7,18,22H2,1-5H3,(H,42,43)
• InChIKey: YDQPOHSDUWNXDK-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(5-fluoropyrimidin-2-yl)phenyl]butanoic acid?

The IUPAC name of 3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-diethyl-4-[4-(5-fluoropyrimidin-2-yl)phenyl]butanoic acid (CID 69480007) is 3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-diethyl-4-[4-(5-fluoropyrimidin-2-yl)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-(5-fluoropyrimidin-2-yl)phenyl]butanoic acid?

The canonical SMILES for 3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-diethyl-4-[4-(5-fluoropyrimidin-2-yl)phenyl]butanoic acid is CCC(CC)(C(=O)O)C(Cc1ccc(-c2ncc(F)cn2)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-(5-fluoropyrimidin-2-yl)phenyl]butanoic acid?

The InChIKey is YDQPOHSDUWNXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN4O3S/c1-6-36(7-2,34(42)43)29(18-23-11-13-24(14-12-23)33-39-20-25(37)21-40-33)31-32(45-35(3,4)5)28-19-27(15-16-30(28)41-31)44-22-26-10-8-9-17-38-26/h8-17,19-21,29,41H,6-7,18,22H2,1-5H3,(H,42,43).

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

3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-diethyl-4-[4-(5-fluoropyrimidin-2-yl)phenyl]butanoic acid has a molecular weight of 626.80 g/mol, XLogP of 8.85, 12 rotatable bonds, 2 hydrogen bond donors, and 6 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-(5-fluoropyrimidin-2-yl)phenyl]butanoic acid is sourced from PubChem (CID 69480007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).