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

C37H38F3N3O3S — CID 56850391

IUPAC3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccc(C(F)(F)F)nc3)cc2)nc1
InChIInChI=1S/C37H38F3N3O3S/c1-23-7-13-27(41-19-23)22-46-28-14-15-30-29(17-28)33(47-35(2,3)4)31(18-36(5,6)34(44)45)43(30)21-24-8-10-25(11-9-24)26-12-16-32(42-20-26)37(38,39)40/h7-17,19-20H,18,21-22H2,1-6H3,(H,44,45)
InChIKeyVMGLVOXLDYLNMD-UHFFFAOYSA-N
MW661.79 g/mol
LogP9.60
Rot. Bonds10

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

3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 56850391) has the molecular formula C37H38F3N3O3S and a molecular weight of 661.79 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID56850391
Molecular FormulaC37H38F3N3O3S
Molecular Weight661.79 g/mol
Exact Mass661.26
IUPAC Name3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccc(C(F)(F)F)nc3)cc2)nc1
InChIInChI=1S/C37H38F3N3O3S/c1-23-7-13-27(41-19-23)22-46-28-14-15-30-29(17-28)33(47-35(2,3)4)31(18-36(5,6)34(44)45)43(30)21-24-8-10-25(11-9-24)26-12-16-32(42-20-26)37(38,39)40/h7-17,19-20H,18,21-22H2,1-6H3,(H,44,45)
InChIKeyVMGLVOXLDYLNMD-UHFFFAOYSA-N
XLogP9.60
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.79
LogP ≤ 59.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid (CID 56850391) is 3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid is Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccc(C(F)(F)F)nc3)cc2)nc1.
What is the InChIKey of 3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is VMGLVOXLDYLNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F3N3O3S/c1-23-7-13-27(41-19-23)22-46-28-14-15-30-29(17-28)33(47-35(2,3)4)31(18-36(5,6)34(44)45)43(30)21-24-8-10-25(11-9-24)26-12-16-32(42-20-26)37(38,39)40/h7-17,19-20H,18,21-22H2,1-6H3,(H,44,45).
What are the key properties of 3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 661.79 g/mol, XLogP of 9.60, 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-5-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 56850391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).