methyl 2-[[3-tert-butylsulfanyl-5-(pyridin-2-ylmethylsulfanyl)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]-2-ethylbutanoate

C39H42F3N3O2S2 — CID 69477114

IUPACmethyl 2-[[3-tert-butylsulfanyl-5-(pyridin-2-ylmethylsulfanyl)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]-2-ethylbutanoate
SMILESCCC(CC)(Cc1c(SC(C)(C)C)c2cc(SCc3ccccn3)ccc2n1Cc1ccc(-c2ccc(C(F)(F)F)cn2)cc1)C(=O)OC
InChIInChI=1S/C39H42F3N3O2S2/c1-7-38(8-2,36(46)47-6)22-34-35(49-37(3,4)5)31-21-30(48-25-29-11-9-10-20-43-29)17-19-33(31)45(34)24-26-12-14-27(15-13-26)32-18-16-28(23-44-32)39(40,41)42/h9-21,23H,7-8,22,24-25H2,1-6H3
InChIKeyOEQWBTKCILQLEK-UHFFFAOYSA-N
MW705.91 g/mol
LogP10.87
Rot. Bonds12

About methyl 2-[[3-tert-butylsulfanyl-5-(pyridin-2-ylmethylsulfanyl)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]-2-ethylbutanoate

methyl 2-[[3-tert-butylsulfanyl-5-(pyridin-2-ylmethylsulfanyl)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]-2-ethylbutanoate (PubChem CID 69477114) has the molecular formula C39H42F3N3O2S2 and a molecular weight of 705.91 g/mol. Its IUPAC name is methyl 2-[[3-tert-butylsulfanyl-5-(pyridin-2-ylmethylsulfanyl)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]-2-ethylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[3-tert-butylsulfanyl-5-(pyridin-2-ylmethylsulfanyl)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]-2-ethylbutanoate
PubChem CID69477114
Molecular FormulaC39H42F3N3O2S2
Molecular Weight705.91 g/mol
Exact Mass705.27
IUPAC Namemethyl 2-[[3-tert-butylsulfanyl-5-(pyridin-2-ylmethylsulfanyl)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]-2-ethylbutanoate
SMILESCCC(CC)(Cc1c(SC(C)(C)C)c2cc(SCc3ccccn3)ccc2n1Cc1ccc(-c2ccc(C(F)(F)F)cn2)cc1)C(=O)OC
InChIInChI=1S/C39H42F3N3O2S2/c1-7-38(8-2,36(46)47-6)22-34-35(49-37(3,4)5)31-21-30(48-25-29-11-9-10-20-43-29)17-19-33(31)45(34)24-26-12-14-27(15-13-26)32-18-16-28(23-44-32)39(40,41)42/h9-21,23H,7-8,22,24-25H2,1-6H3
InChIKeyOEQWBTKCILQLEK-UHFFFAOYSA-N
XLogP10.87
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.91
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3-tert-butylsulfanyl-5-(pyridin-2-ylmethylsulfanyl)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]-2-ethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

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
3-[3-tert-butylsulfanyl-5-[(7-fluoroquinolin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
CID 66614577
methyl 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
CID 59248884
3-[3-tert-butylsulfanyl-5-(1-pyridin-2-ylethoxy)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid
CID 68511491
1-[[3-tert-butylsulfanyl-5-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]cyclohexane-1-carboxylic acid
CID 68654243
methyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[(4-methylphenyl)methyl]indol-2-yl]-2,2-dimethylpropanoate
CID 59248883
3-[3-tert-butylsulfanyl-1-[[4-[2-methyl-3-(pyridin-2-ylmethyl)imidazol-4-yl]phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
CID 66614503
3-[3-tert-butylsulfanyl-5-[2-(5-ethyl-2-pyridinyl)ethoxy]-1-[[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
CID 142784195
3-[3-tert-butylsulfanyl-1-[(4-pyridin-2-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
CID 66614533
3-[3-tert-butylsulfanyl-5-[(5,6-dimethyl-2-pyridinyl)methoxy]-1-[(4-pyridin-2-ylphenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid
CID 66612375
1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2-methylpropan-2-ol
CID 66612078
3-[3-tert-butylsulfanyl-1-[[4-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
CID 59237565

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-tert-butylsulfanyl-5-(pyridin-2-ylmethylsulfanyl)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]-2-ethylbutanoate?
The IUPAC name of methyl 2-[[3-tert-butylsulfanyl-5-(pyridin-2-ylmethylsulfanyl)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]-2-ethylbutanoate (CID 69477114) is methyl 2-[[3-tert-butylsulfanyl-5-(pyridin-2-ylmethylsulfanyl)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]-2-ethylbutanoate.
What is the SMILES notation for methyl 2-[[3-tert-butylsulfanyl-5-(pyridin-2-ylmethylsulfanyl)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]-2-ethylbutanoate?
The canonical SMILES for methyl 2-[[3-tert-butylsulfanyl-5-(pyridin-2-ylmethylsulfanyl)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]-2-ethylbutanoate is CCC(CC)(Cc1c(SC(C)(C)C)c2cc(SCc3ccccn3)ccc2n1Cc1ccc(-c2ccc(C(F)(F)F)cn2)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[[3-tert-butylsulfanyl-5-(pyridin-2-ylmethylsulfanyl)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]-2-ethylbutanoate?
The InChIKey is OEQWBTKCILQLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F3N3O2S2/c1-7-38(8-2,36(46)47-6)22-34-35(49-37(3,4)5)31-21-30(48-25-29-11-9-10-20-43-29)17-19-33(31)45(34)24-26-12-14-27(15-13-26)32-18-16-28(23-44-32)39(40,41)42/h9-21,23H,7-8,22,24-25H2,1-6H3.
What are the key properties of methyl 2-[[3-tert-butylsulfanyl-5-(pyridin-2-ylmethylsulfanyl)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]-2-ethylbutanoate?
methyl 2-[[3-tert-butylsulfanyl-5-(pyridin-2-ylmethylsulfanyl)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]-2-ethylbutanoate has a molecular weight of 705.91 g/mol, XLogP of 10.87, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-tert-butylsulfanyl-5-(pyridin-2-ylmethylsulfanyl)-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]-2-ethylbutanoate is sourced from PubChem (CID 69477114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).