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

C28H32N2O3S — CID 142259648

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

3-[3-tert-butylsulfanyl-1-methyl-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 142259648) has the molecular formula C28H32N2O3S and a molecular weight of 476.64 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-1-methyl-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-tert-butylsulfanyl-1-methyl-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 142259648
• Molecular Formula: C28H32N2O3S
• Molecular Weight: 476.64 g/mol
• Exact Mass: 476.21
• IUPAC Name: 3-[3-tert-butylsulfanyl-1-methyl-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: Cn1c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c2cc(OCc3ccc4ccccc4n3)ccc21
• InChI: InChI=1S/C28H32N2O3S/c1-27(2,3)34-25-21-15-20(33-17-19-12-11-18-9-7-8-10-22(18)29-19)13-14-23(21)30(6)24(25)16-28(4,5)26(31)32/h7-15H,16-17H2,1-6H3,(H,31,32)
• InChIKey: ZSPKGRPOULXAJC-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.64
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[3-tert-butylsulfanyl-1-methyl-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid (CID 142259648) is 3-[3-tert-butylsulfanyl-1-methyl-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid.

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

The canonical SMILES for 3-[3-tert-butylsulfanyl-1-methyl-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid is Cn1c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c2cc(OCc3ccc4ccccc4n3)ccc21.

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

The InChIKey is ZSPKGRPOULXAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3S/c1-27(2,3)34-25-21-15-20(33-17-19-12-11-18-9-7-8-10-22(18)29-19)13-14-23(21)30(6)24(25)16-28(4,5)26(31)32/h7-15H,16-17H2,1-6H3,(H,31,32).

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

3-[3-tert-butylsulfanyl-1-methyl-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 476.64 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-tert-butylsulfanyl-1-methyl-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 142259648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).