3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyrazin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid

C29H32ClN3O3S — CID 15229452

IUPAC3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyrazin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3cnccn3)cc12
InChIInChI=1S/C29H32ClN3O3S/c1-28(2,3)37-26-23-14-22(36-18-21-16-31-12-13-32-21)10-11-24(23)33(17-19-6-8-20(30)9-7-19)25(26)15-29(4,5)27(34)35/h6-14,16H,15,17-18H2,1-5H3,(H,34,35)
InChIKeyOWXSXDNOMGMHFC-UHFFFAOYSA-N
MW538.11 g/mol
LogP7.26
Rot. Bonds9

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

3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyrazin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 15229452) has the molecular formula C29H32ClN3O3S and a molecular weight of 538.11 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyrazin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyrazin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID15229452
Molecular FormulaC29H32ClN3O3S
Molecular Weight538.11 g/mol
Exact Mass537.19
IUPAC Name3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyrazin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3cnccn3)cc12
InChIInChI=1S/C29H32ClN3O3S/c1-28(2,3)37-26-23-14-22(36-18-21-16-31-12-13-32-21)10-11-24(23)33(17-19-6-8-20(30)9-7-19)25(26)15-29(4,5)27(34)35/h6-14,16H,15,17-18H2,1-5H3,(H,34,35)
InChIKeyOWXSXDNOMGMHFC-UHFFFAOYSA-N
XLogP7.26
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.11
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyrazin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyrazin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid (CID 15229452) is 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyrazin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyrazin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyrazin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid is CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3cnccn3)cc12.
What is the InChIKey of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyrazin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is OWXSXDNOMGMHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O3S/c1-28(2,3)37-26-23-14-22(36-18-21-16-31-12-13-32-21)10-11-24(23)33(17-19-6-8-20(30)9-7-19)25(26)15-29(4,5)27(34)35/h6-14,16H,15,17-18H2,1-5H3,(H,34,35).
What are the key properties of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyrazin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?
3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyrazin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 538.11 g/mol, XLogP of 7.26, 9 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-chlorophenyl)methyl]-5-(pyrazin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 15229452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).