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

C39H42F3N3O3S — CID 142784195

IUPAC3-[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
SMILESCCc1ccc(CCOc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ncccc3C(F)(F)F)cc2)nc1
InChIInChI=1S/C39H42F3N3O3S/c1-7-25-12-15-28(44-23-25)18-20-48-29-16-17-32-30(21-29)35(49-37(2,3)4)33(22-38(5,6)36(46)47)45(32)24-26-10-13-27(14-11-26)34-31(39(40,41)42)9-8-19-43-34/h8-17,19,21,23H,7,18,20,22,24H2,1-6H3,(H,46,47)
InChIKeyNLKNCVZJWMXINM-UHFFFAOYSA-N
MW689.84 g/mol
LogP9.89
Rot. Bonds12

About 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

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 (PubChem CID 142784195) has the molecular formula C39H42F3N3O3S and a molecular weight of 689.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID142784195
Molecular FormulaC39H42F3N3O3S
Molecular Weight689.84 g/mol
Exact Mass689.29
IUPAC Name3-[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
SMILESCCc1ccc(CCOc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ncccc3C(F)(F)F)cc2)nc1
InChIInChI=1S/C39H42F3N3O3S/c1-7-25-12-15-28(44-23-25)18-20-48-29-16-17-32-30(21-29)35(49-37(2,3)4)33(22-38(5,6)36(46)47)45(32)24-26-10-13-27(14-11-26)34-31(39(40,41)42)9-8-19-43-34/h8-17,19,21,23H,7,18,20,22,24H2,1-6H3,(H,46,47)
InChIKeyNLKNCVZJWMXINM-UHFFFAOYSA-N
XLogP9.89
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.84
LogP ≤ 59.89
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-5-[2-(5-ethyl-2-pyridinyl)ethoxy]-1-[[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(CCOc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ncccc3C(F)(F)F)cc2)nc1.
What is the InChIKey of 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?
The InChIKey is NLKNCVZJWMXINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F3N3O3S/c1-7-25-12-15-28(44-23-25)18-20-48-29-16-17-32-30(21-29)35(49-37(2,3)4)33(22-38(5,6)36(46)47)45(32)24-26-10-13-27(14-11-26)34-31(39(40,41)42)9-8-19-43-34/h8-17,19,21,23H,7,18,20,22,24H2,1-6H3,(H,46,47).
What are the key properties of 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?
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 has a molecular weight of 689.84 g/mol, XLogP of 9.89, 12 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-[2-(5-ethyl-2-pyridinyl)ethoxy]-1-[[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 142784195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).