ethyl 3-[3-tert-butylsulfanyl-1-ethyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate

C27H36N2O3S — CID 71052704

IUPACethyl 3-[3-tert-butylsulfanyl-1-ethyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(OCc3ccccn3)ccc2n1CC
InChIInChI=1S/C27H36N2O3S/c1-8-29-22-14-13-20(32-18-19-12-10-11-15-28-19)16-21(22)24(33-26(3,4)5)23(29)17-27(6,7)25(30)31-9-2/h10-16H,8-9,17-18H2,1-7H3
InChIKeyCMJQXAVWFPUPEA-UHFFFAOYSA-N
MW468.66 g/mol
LogP6.66
Rot. Bonds9

About ethyl 3-[3-tert-butylsulfanyl-1-ethyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate

ethyl 3-[3-tert-butylsulfanyl-1-ethyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate (PubChem CID 71052704) has the molecular formula C27H36N2O3S and a molecular weight of 468.66 g/mol. Its IUPAC name is ethyl 3-[3-tert-butylsulfanyl-1-ethyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-tert-butylsulfanyl-1-ethyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
PubChem CID71052704
Molecular FormulaC27H36N2O3S
Molecular Weight468.66 g/mol
Exact Mass468.24
IUPAC Nameethyl 3-[3-tert-butylsulfanyl-1-ethyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(OCc3ccccn3)ccc2n1CC
InChIInChI=1S/C27H36N2O3S/c1-8-29-22-14-13-20(32-18-19-12-10-11-15-28-19)16-21(22)24(33-26(3,4)5)23(29)17-27(6,7)25(30)31-9-2/h10-16H,8-9,17-18H2,1-7H3
InChIKeyCMJQXAVWFPUPEA-UHFFFAOYSA-N
XLogP6.66
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.66
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[3-tert-butylsulfanyl-1-ethyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate with MolForge

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Related Compounds

ethyl 3-[3-tert-butylsulfanyl-1-[[5-(6-methoxy-3-pyridinyl)cyclohepta-1,3,6-trien-1-yl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
CID 143798607
ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate
CID 67425900
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-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
1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2-methylpropan-2-ol
CID 66612078
ethyl 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate
CID 52934126
(2-hydroxy-3-nitrooxypropyl) 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
CID 59237559
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
ethyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methoxyindol-2-yl]-2,2-dimethylpropanoate
CID 19935666
3-[3-tert-butylsulfanyl-5-methanidyloxy-1-[(4-methylphenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid;ethyl 3-[3-tert-butylsulfanyl-5-methanidyloxy-1-[(4-methylphenyl)methyl]indol-2-yl]-2,2-dimethylpropanoate;bis(yttrium)
CID 159660327
[1-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-(pyridin-2-ylmethyl)indol-2-yl]-2-methylpropan-2-yl] 3-(nitrooxymethyl)benzoate
CID 25154280
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-tert-butylsulfanyl-1-ethyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-[3-tert-butylsulfanyl-1-ethyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate (CID 71052704) is ethyl 3-[3-tert-butylsulfanyl-1-ethyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-[3-tert-butylsulfanyl-1-ethyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-[3-tert-butylsulfanyl-1-ethyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(OCc3ccccn3)ccc2n1CC.
What is the InChIKey of ethyl 3-[3-tert-butylsulfanyl-1-ethyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate?
The InChIKey is CMJQXAVWFPUPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3S/c1-8-29-22-14-13-20(32-18-19-12-10-11-15-28-19)16-21(22)24(33-26(3,4)5)23(29)17-27(6,7)25(30)31-9-2/h10-16H,8-9,17-18H2,1-7H3.
What are the key properties of ethyl 3-[3-tert-butylsulfanyl-1-ethyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate?
ethyl 3-[3-tert-butylsulfanyl-1-ethyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate has a molecular weight of 468.66 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-tert-butylsulfanyl-1-ethyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 71052704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).