3-[3-tert-butylsulfanyl-4-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid

C36H39N3O4S — CID 67404357

About 3-[3-tert-butylsulfanyl-4-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid

3-[3-tert-butylsulfanyl-4-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 67404357) has the molecular formula C36H39N3O4S and a molecular weight of 609.79 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-4-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-tert-butylsulfanyl-4-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 67404357
• Molecular Formula: C36H39N3O4S
• Molecular Weight: 609.79 g/mol
• Exact Mass: 609.27
• IUPAC Name: 3-[3-tert-butylsulfanyl-4-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: COc1ccc(-c2ccc(Cc3c(OCc4ccccn4)ccc4[nH]c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c34)cc2)cn1
• InChI: InChI=1S/C36H39N3O4S/c1-35(2,3)44-33-29(20-36(4,5)34(40)41)39-28-15-16-30(43-22-26-9-7-8-18-37-26)27(32(28)33)19-23-10-12-24(13-11-23)25-14-17-31(42-6)38-21-25/h7-18,21,39H,19-20,22H2,1-6H3,(H,40,41)
• InChIKey: TVKDLTDCXYQRMK-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.79
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[3-tert-butylsulfanyl-4-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid (CID 67404357) is 3-[3-tert-butylsulfanyl-4-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid.

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

The canonical SMILES for 3-[3-tert-butylsulfanyl-4-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid is COc1ccc(-c2ccc(Cc3c(OCc4ccccn4)ccc4[nH]c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c34)cc2)cn1.

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

The InChIKey is TVKDLTDCXYQRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O4S/c1-35(2,3)44-33-29(20-36(4,5)34(40)41)39-28-15-16-30(43-22-26-9-7-8-18-37-26)27(32(28)33)19-23-10-12-24(13-11-23)25-14-17-31(42-6)38-21-25/h7-18,21,39H,19-20,22H2,1-6H3,(H,40,41).

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

3-[3-tert-butylsulfanyl-4-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 609.79 g/mol, XLogP of 8.35, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-tert-butylsulfanyl-4-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 67404357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).