[(3S)-3,4-bis(trifluoromethoxy)butyl] 1-(4-methylphenyl)sulfonylindole-3-carboxylate

C22H19F6NO6S — CID 139125917

IUPAC[(3S)-3,4-bis(trifluoromethoxy)butyl] 1-(4-methylphenyl)sulfonylindole-3-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(C(=O)OCC[C@@H](COC(F)(F)F)OC(F)(F)F)c3ccccc32)cc1
InChIInChI=1S/C22H19F6NO6S/c1-14-6-8-16(9-7-14)36(31,32)29-12-18(17-4-2-3-5-19(17)29)20(30)33-11-10-15(35-22(26,27)28)13-34-21(23,24)25/h2-9,12,15H,10-11,13H2,1H3/t15-/m0/s1
InChIKeyHFMVIEKAHJOFEH-HNNXBMFYSA-N
MW539.45 g/mol
LogP5.18
Rot. Bonds9

About [(3S)-3,4-bis(trifluoromethoxy)butyl] 1-(4-methylphenyl)sulfonylindole-3-carboxylate

[(3S)-3,4-bis(trifluoromethoxy)butyl] 1-(4-methylphenyl)sulfonylindole-3-carboxylate (PubChem CID 139125917) has the molecular formula C22H19F6NO6S and a molecular weight of 539.45 g/mol. Its IUPAC name is [(3S)-3,4-bis(trifluoromethoxy)butyl] 1-(4-methylphenyl)sulfonylindole-3-carboxylate.

Molecular Properties

Compound Name[(3S)-3,4-bis(trifluoromethoxy)butyl] 1-(4-methylphenyl)sulfonylindole-3-carboxylate
PubChem CID139125917
Molecular FormulaC22H19F6NO6S
Molecular Weight539.45 g/mol
Exact Mass539.08
IUPAC Name[(3S)-3,4-bis(trifluoromethoxy)butyl] 1-(4-methylphenyl)sulfonylindole-3-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(C(=O)OCC[C@@H](COC(F)(F)F)OC(F)(F)F)c3ccccc32)cc1
InChIInChI=1S/C22H19F6NO6S/c1-14-6-8-16(9-7-14)36(31,32)29-12-18(17-4-2-3-5-19(17)29)20(30)33-11-10-15(35-22(26,27)28)13-34-21(23,24)25/h2-9,12,15H,10-11,13H2,1H3/t15-/m0/s1
InChIKeyHFMVIEKAHJOFEH-HNNXBMFYSA-N
XLogP5.18
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.45
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 1-(benzenesulfonyl)-1H-indole-3-carboxylate
CID 3829008
Tryptamine sulfonamide, 32
CID 24825395
(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate
CID 118436326
(9-Methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-methylsulfonylindole-3-carboxylate
CID 118436486
(9-Methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate
CID 118436607
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-methylsulfonylindole-3-carboxylate
CID 118436711
ethyl 4-[[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]sulfamoyl]benzoate
CID 4316078
Ethyl 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 162671581
1H-Indole-3-carboxylic acid, 6-chloro-1-(phenylsulfonyl)-, ethyl ester
CID 506834
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate
CID 118436737
1H-Indole-3-carboxylic acid, 1-(phenylsulfonyl)-, 1-methylethyl ester
CID 10914874
1H-Indole-3-carboxylic acid, 1-(phenylsulfonyl)-, ethyl ester
CID 506826

Frequently Asked Questions

What is the IUPAC name of [(3S)-3,4-bis(trifluoromethoxy)butyl] 1-(4-methylphenyl)sulfonylindole-3-carboxylate?
The IUPAC name of [(3S)-3,4-bis(trifluoromethoxy)butyl] 1-(4-methylphenyl)sulfonylindole-3-carboxylate (CID 139125917) is [(3S)-3,4-bis(trifluoromethoxy)butyl] 1-(4-methylphenyl)sulfonylindole-3-carboxylate.
What is the SMILES notation for [(3S)-3,4-bis(trifluoromethoxy)butyl] 1-(4-methylphenyl)sulfonylindole-3-carboxylate?
The canonical SMILES for [(3S)-3,4-bis(trifluoromethoxy)butyl] 1-(4-methylphenyl)sulfonylindole-3-carboxylate is Cc1ccc(S(=O)(=O)n2cc(C(=O)OCC[C@@H](COC(F)(F)F)OC(F)(F)F)c3ccccc32)cc1.
What is the InChIKey of [(3S)-3,4-bis(trifluoromethoxy)butyl] 1-(4-methylphenyl)sulfonylindole-3-carboxylate?
The InChIKey is HFMVIEKAHJOFEH-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H19F6NO6S/c1-14-6-8-16(9-7-14)36(31,32)29-12-18(17-4-2-3-5-19(17)29)20(30)33-11-10-15(35-22(26,27)28)13-34-21(23,24)25/h2-9,12,15H,10-11,13H2,1H3/t15-/m0/s1.
What are the key properties of [(3S)-3,4-bis(trifluoromethoxy)butyl] 1-(4-methylphenyl)sulfonylindole-3-carboxylate?
[(3S)-3,4-bis(trifluoromethoxy)butyl] 1-(4-methylphenyl)sulfonylindole-3-carboxylate has a molecular weight of 539.45 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,4-bis(trifluoromethoxy)butyl] 1-(4-methylphenyl)sulfonylindole-3-carboxylate is sourced from PubChem (CID 139125917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).