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

C35H39N3O5S — CID 56850119

IUPAC3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cc(C)on5)ccc43)cc2)cn1
InChIInChI=1S/C35H39N3O5S/c1-22-16-26(37-43-22)21-42-27-13-14-29-28(17-27)32(44-34(2,3)4)30(18-35(5,6)33(39)40)38(29)20-23-8-10-24(11-9-23)25-12-15-31(41-7)36-19-25/h8-17,19H,18,20-21H2,1-7H3,(H,39,40)
InChIKeyKCQKANLXECDDTE-UHFFFAOYSA-N
MW613.78 g/mol
LogP8.18
Rot. Bonds11

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

3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 56850119) has the molecular formula C35H39N3O5S and a molecular weight of 613.78 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID56850119
Molecular FormulaC35H39N3O5S
Molecular Weight613.78 g/mol
Exact Mass613.26
IUPAC Name3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cc(C)on5)ccc43)cc2)cn1
InChIInChI=1S/C35H39N3O5S/c1-22-16-26(37-43-22)21-42-27-13-14-29-28(17-27)32(44-34(2,3)4)30(18-35(5,6)33(39)40)38(29)20-23-8-10-24(11-9-23)25-12-15-31(41-7)36-19-25/h8-17,19H,18,20-21H2,1-7H3,(H,39,40)
InChIKeyKCQKANLXECDDTE-UHFFFAOYSA-N
XLogP8.18
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.78
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid (CID 56850119) is 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid is COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cc(C)on5)ccc43)cc2)cn1.
What is the InChIKey of 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is KCQKANLXECDDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O5S/c1-22-16-26(37-43-22)21-42-27-13-14-29-28(17-27)32(44-34(2,3)4)30(18-35(5,6)33(39)40)38(29)20-23-8-10-24(11-9-23)25-12-15-31(41-7)36-19-25/h8-17,19H,18,20-21H2,1-7H3,(H,39,40).
What are the key properties of 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 613.78 g/mol, XLogP of 8.18, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 56850119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).