3-[3-tert-butylsulfinyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid

C39H38FN3O4S — CID 69476012

About 3-[3-tert-butylsulfinyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid

3-[3-tert-butylsulfinyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 69476012) has the molecular formula C39H38FN3O4S and a molecular weight of 663.82 g/mol. Its IUPAC name is 3-[3-tert-butylsulfinyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-tert-butylsulfinyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 69476012
• Molecular Formula: C39H38FN3O4S
• Molecular Weight: 663.82 g/mol
• Exact Mass: 663.26
• IUPAC Name: 3-[3-tert-butylsulfinyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CC(C)(Cc1c(S(=O)C(C)(C)C)c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(-c2ccc(F)cn2)cc1)C(=O)O
• InChI: InChI=1S/C39H38FN3O4S/c1-38(2,3)48(46)36-31-20-30(47-24-29-16-14-26-8-6-7-9-33(26)42-29)17-19-34(31)43(35(36)21-39(4,5)37(44)45)23-25-10-12-27(13-11-25)32-18-15-28(40)22-41-32/h6-20,22H,21,23-24H2,1-5H3,(H,44,45)
• InChIKey: NJQSJZCBIOQXLY-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 94.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.82
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butylsulfinyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-tert-butylsulfinyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid (CID 69476012) is 3-[3-tert-butylsulfinyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-tert-butylsulfinyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-tert-butylsulfinyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid is CC(C)(Cc1c(S(=O)C(C)(C)C)c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(-c2ccc(F)cn2)cc1)C(=O)O.

What is the InChIKey of 3-[3-tert-butylsulfinyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is NJQSJZCBIOQXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38FN3O4S/c1-38(2,3)48(46)36-31-20-30(47-24-29-16-14-26-8-6-7-9-33(26)42-29)17-19-34(31)43(35(36)21-39(4,5)37(44)45)23-25-10-12-27(13-11-25)32-18-15-28(40)22-41-32/h6-20,22H,21,23-24H2,1-5H3,(H,44,45).

What are the key properties of 3-[3-tert-butylsulfinyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?

3-[3-tert-butylsulfinyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 663.82 g/mol, XLogP of 8.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-tert-butylsulfinyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 69476012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).