3-[3-tert-butylsulfanyl-1-[(4-pyridin-2-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid

C39H39N3O3S — CID 66614533

About 3-[3-tert-butylsulfanyl-1-[(4-pyridin-2-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid

3-[3-tert-butylsulfanyl-1-[(4-pyridin-2-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 66614533) has the molecular formula C39H39N3O3S and a molecular weight of 629.83 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-1-[(4-pyridin-2-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-tert-butylsulfanyl-1-[(4-pyridin-2-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 66614533
• Molecular Formula: C39H39N3O3S
• Molecular Weight: 629.83 g/mol
• Exact Mass: 629.27
• IUPAC Name: 3-[3-tert-butylsulfanyl-1-[(4-pyridin-2-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3ccccn3)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12
• InChI: InChI=1S/C39H39N3O3S/c1-38(2,3)46-36-31-22-30(45-25-29-18-17-27-10-6-7-12-33(27)41-29)19-20-34(31)42(35(36)23-39(4,5)37(43)44)24-26-13-15-28(16-14-26)32-11-8-9-21-40-32/h6-22H,23-25H2,1-5H3,(H,43,44)
• InChIKey: NSQKHWNLVFRDMX-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.83
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butylsulfanyl-1-[(4-pyridin-2-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-tert-butylsulfanyl-1-[(4-pyridin-2-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid (CID 66614533) is 3-[3-tert-butylsulfanyl-1-[(4-pyridin-2-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-tert-butylsulfanyl-1-[(4-pyridin-2-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-tert-butylsulfanyl-1-[(4-pyridin-2-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid is CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3ccccn3)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12.

What is the InChIKey of 3-[3-tert-butylsulfanyl-1-[(4-pyridin-2-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is NSQKHWNLVFRDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N3O3S/c1-38(2,3)46-36-31-22-30(45-25-29-18-17-27-10-6-7-12-33(27)41-29)19-20-34(31)42(35(36)23-39(4,5)37(43)44)24-26-13-15-28(16-14-26)32-11-8-9-21-40-32/h6-22H,23-25H2,1-5H3,(H,43,44).

What are the key properties of 3-[3-tert-butylsulfanyl-1-[(4-pyridin-2-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?

3-[3-tert-butylsulfanyl-1-[(4-pyridin-2-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 629.83 g/mol, XLogP of 9.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-tert-butylsulfanyl-1-[(4-pyridin-2-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 66614533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).