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

C36H38FN3O3S — CID 56850666

IUPAC3-[3-tert-butylsulfanyl-1-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3cncc(F)c3)cc2)nc1
InChIInChI=1S/C36H38FN3O3S/c1-23-7-12-28(39-18-23)22-43-29-13-14-31-30(16-29)33(44-35(2,3)4)32(17-36(5,6)34(41)42)40(31)21-24-8-10-25(11-9-24)26-15-27(37)20-38-19-26/h7-16,18-20H,17,21-22H2,1-6H3,(H,41,42)
InChIKeyGKVLLUZKLDCBMI-UHFFFAOYSA-N
MW611.78 g/mol
LogP8.72
Rot. Bonds10

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

3-[3-tert-butylsulfanyl-1-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 56850666) has the molecular formula C36H38FN3O3S and a molecular weight of 611.78 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-1-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-tert-butylsulfanyl-1-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID56850666
Molecular FormulaC36H38FN3O3S
Molecular Weight611.78 g/mol
Exact Mass611.26
IUPAC Name3-[3-tert-butylsulfanyl-1-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3cncc(F)c3)cc2)nc1
InChIInChI=1S/C36H38FN3O3S/c1-23-7-12-28(39-18-23)22-43-29-13-14-31-30(16-29)33(44-35(2,3)4)32(17-36(5,6)34(41)42)40(31)21-24-8-10-25(11-9-24)26-15-27(37)20-38-19-26/h7-16,18-20H,17,21-22H2,1-6H3,(H,41,42)
InChIKeyGKVLLUZKLDCBMI-UHFFFAOYSA-N
XLogP8.72
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.78
LogP ≤ 58.72
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-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-tert-butylsulfanyl-1-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid (CID 56850666) is 3-[3-tert-butylsulfanyl-1-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-tert-butylsulfanyl-1-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-tert-butylsulfanyl-1-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid is Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3cncc(F)c3)cc2)nc1.
What is the InChIKey of 3-[3-tert-butylsulfanyl-1-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is GKVLLUZKLDCBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN3O3S/c1-23-7-12-28(39-18-23)22-43-29-13-14-31-30(16-29)33(44-35(2,3)4)32(17-36(5,6)34(41)42)40(31)21-24-8-10-25(11-9-24)26-15-27(37)20-38-19-26/h7-16,18-20H,17,21-22H2,1-6H3,(H,41,42).
What are the key properties of 3-[3-tert-butylsulfanyl-1-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
3-[3-tert-butylsulfanyl-1-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 611.78 g/mol, XLogP of 8.72, 10 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-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 56850666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).