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

C36H36F3N3O4S — CID 67134236

IUPAC3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)c2ccc(OCc3ccccn3)cc12
InChIInChI=1S/C36H36F3N3O4S/c1-34(2,3)47-32-28-18-27(45-22-25-8-6-7-17-40-25)14-16-30(28)42(31(32)19-35(4,5)33(43)44)21-23-9-15-29(41-20-23)24-10-12-26(13-11-24)46-36(37,38)39/h6-18,20H,19,21-22H2,1-5H3,(H,43,44)
InChIKeyDCKBRHLXZORIDG-UHFFFAOYSA-N
MW663.76 g/mol
LogP9.17
Rot. Bonds11

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

3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 67134236) has the molecular formula C36H36F3N3O4S and a molecular weight of 663.76 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID67134236
Molecular FormulaC36H36F3N3O4S
Molecular Weight663.76 g/mol
Exact Mass663.24
IUPAC Name3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)c2ccc(OCc3ccccn3)cc12
InChIInChI=1S/C36H36F3N3O4S/c1-34(2,3)47-32-28-18-27(45-22-25-8-6-7-17-40-25)14-16-30(28)42(31(32)19-35(4,5)33(43)44)21-23-9-15-29(41-20-23)24-10-12-26(13-11-24)46-36(37,38)39/h6-18,20H,19,21-22H2,1-5H3,(H,43,44)
InChIKeyDCKBRHLXZORIDG-UHFFFAOYSA-N
XLogP9.17
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.76
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid (CID 67134236) is 3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid is CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)c2ccc(OCc3ccccn3)cc12.
What is the InChIKey of 3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is DCKBRHLXZORIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N3O4S/c1-34(2,3)47-32-28-18-27(45-22-25-8-6-7-17-40-25)14-16-30(28)42(31(32)19-35(4,5)33(43)44)21-23-9-15-29(41-20-23)24-10-12-26(13-11-24)46-36(37,38)39/h6-18,20H,19,21-22H2,1-5H3,(H,43,44).
What are the key properties of 3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 663.76 g/mol, XLogP of 9.17, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 67134236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).