tert-butyl 3-(1-methylsulfanyloxyethyl)-6-(trifluoromethyl)indole-1-carboxylate

C17H20F3NO3S — CID 163918963

IUPACtert-butyl 3-(1-methylsulfanyloxyethyl)-6-(trifluoromethyl)indole-1-carboxylate
SMILESCSOC(C)c1cn(C(=O)OC(C)(C)C)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C17H20F3NO3S/c1-10(24-25-5)13-9-21(15(22)23-16(2,3)4)14-8-11(17(18,19)20)6-7-12(13)14/h6-10H,1-5H3
InChIKeyQYSZACLKCQQQAM-UHFFFAOYSA-N
MW375.41 g/mol
LogP5.80
Rot. Bonds3

About tert-butyl 3-(1-methylsulfanyloxyethyl)-6-(trifluoromethyl)indole-1-carboxylate

tert-butyl 3-(1-methylsulfanyloxyethyl)-6-(trifluoromethyl)indole-1-carboxylate (PubChem CID 163918963) has the molecular formula C17H20F3NO3S and a molecular weight of 375.41 g/mol. Its IUPAC name is tert-butyl 3-(1-methylsulfanyloxyethyl)-6-(trifluoromethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-methylsulfanyloxyethyl)-6-(trifluoromethyl)indole-1-carboxylate
PubChem CID163918963
Molecular FormulaC17H20F3NO3S
Molecular Weight375.41 g/mol
Exact Mass375.11
IUPAC Nametert-butyl 3-(1-methylsulfanyloxyethyl)-6-(trifluoromethyl)indole-1-carboxylate
SMILESCSOC(C)c1cn(C(=O)OC(C)(C)C)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C17H20F3NO3S/c1-10(24-25-5)13-9-21(15(22)23-16(2,3)4)14-8-11(17(18,19)20)6-7-12(13)14/h6-10H,1-5H3
InChIKeyQYSZACLKCQQQAM-UHFFFAOYSA-N
XLogP5.80
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.41
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(chloromethyl)-5-(trifluoromethyl)indole-1-carboxylate
CID 118084213
tert-butyl 6-fluoro-3-methylindole-1-carboxylate
CID 45103063
tert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-(trifluoromethyl)indole-1-carboxylate
CID 132508210
tert-butyl 4-bromo-2-[2-bromo-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate
CID 169499999
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid
CID 24720875
dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
CID 102052220
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxylate
CID 155142117
tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate
CID 163231154
tert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate
CID 118084237
1-[1-propan-2-yl-6-(trifluoromethyl)indol-3-yl]ethanone
CID 117122110
tert-butyl 3-[1-[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)indole-1-carboxylate
CID 118084244
tert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)indole-1-carboxylate
CID 58392145

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-methylsulfanyloxyethyl)-6-(trifluoromethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-methylsulfanyloxyethyl)-6-(trifluoromethyl)indole-1-carboxylate (CID 163918963) is tert-butyl 3-(1-methylsulfanyloxyethyl)-6-(trifluoromethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-methylsulfanyloxyethyl)-6-(trifluoromethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-methylsulfanyloxyethyl)-6-(trifluoromethyl)indole-1-carboxylate is CSOC(C)c1cn(C(=O)OC(C)(C)C)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of tert-butyl 3-(1-methylsulfanyloxyethyl)-6-(trifluoromethyl)indole-1-carboxylate?
The InChIKey is QYSZACLKCQQQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO3S/c1-10(24-25-5)13-9-21(15(22)23-16(2,3)4)14-8-11(17(18,19)20)6-7-12(13)14/h6-10H,1-5H3.
What are the key properties of tert-butyl 3-(1-methylsulfanyloxyethyl)-6-(trifluoromethyl)indole-1-carboxylate?
tert-butyl 3-(1-methylsulfanyloxyethyl)-6-(trifluoromethyl)indole-1-carboxylate has a molecular weight of 375.41 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-methylsulfanyloxyethyl)-6-(trifluoromethyl)indole-1-carboxylate is sourced from PubChem (CID 163918963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).