[1-hydroxy-2-[1-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]ethylamino]ethyl] 2,2,2-trifluoroacetate

C21H18F6N2O5S — CID 140523184

IUPAC[1-hydroxy-2-[1-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]ethylamino]ethyl] 2,2,2-trifluoroacetate
SMILESCC(NCC(O)OC(=O)C(F)(F)F)c1cccc2c1ccn2S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F6N2O5S/c1-12(28-11-18(30)34-19(31)21(25,26)27)15-6-3-7-17-16(15)8-9-29(17)35(32,33)14-5-2-4-13(10-14)20(22,23)24/h2-10,12,18,28,30H,11H2,1H3
InChIKeyMELVQDCCMMQISA-UHFFFAOYSA-N
MW524.44 g/mol
LogP3.97
Rot. Bonds7

About [1-hydroxy-2-[1-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]ethylamino]ethyl] 2,2,2-trifluoroacetate

[1-hydroxy-2-[1-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]ethylamino]ethyl] 2,2,2-trifluoroacetate (PubChem CID 140523184) has the molecular formula C21H18F6N2O5S and a molecular weight of 524.44 g/mol. Its IUPAC name is [1-hydroxy-2-[1-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]ethylamino]ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-hydroxy-2-[1-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]ethylamino]ethyl] 2,2,2-trifluoroacetate
PubChem CID140523184
Molecular FormulaC21H18F6N2O5S
Molecular Weight524.44 g/mol
Exact Mass524.08
IUPAC Name[1-hydroxy-2-[1-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]ethylamino]ethyl] 2,2,2-trifluoroacetate
SMILESCC(NCC(O)OC(=O)C(F)(F)F)c1cccc2c1ccn2S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F6N2O5S/c1-12(28-11-18(30)34-19(31)21(25,26)27)15-6-3-7-17-16(15)8-9-29(17)35(32,33)14-5-2-4-13(10-14)20(22,23)24/h2-10,12,18,28,30H,11H2,1H3
InChIKeyMELVQDCCMMQISA-UHFFFAOYSA-N
XLogP3.97
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.44
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid
CID 23501244
[1-[[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]methyl]pyrrolidin-2-yl]methanol
CID 70843107
3-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindole
CID 141006407
1-[[1-(benzenesulfonyl)-6-fluoro-5-methoxyindol-4-yl]methyl-methylamino]ethyl 2,2,2-trifluoroacetate
CID 68716764
N-(3,3,3-trifluoro-2-hydroxypropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 103833984
(2S)-N-ethyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 8689356
(2S)-N-(2-methoxyethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 9493338
(2S)-N-propyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 9493354
N-propan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 40752351
N-(2-methylpropylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 55502775
2-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 80537664
6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole
CID 155530797

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2-[1-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]ethylamino]ethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-hydroxy-2-[1-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]ethylamino]ethyl] 2,2,2-trifluoroacetate (CID 140523184) is [1-hydroxy-2-[1-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]ethylamino]ethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-hydroxy-2-[1-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]ethylamino]ethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-hydroxy-2-[1-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]ethylamino]ethyl] 2,2,2-trifluoroacetate is CC(NCC(O)OC(=O)C(F)(F)F)c1cccc2c1ccn2S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [1-hydroxy-2-[1-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]ethylamino]ethyl] 2,2,2-trifluoroacetate?
The InChIKey is MELVQDCCMMQISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N2O5S/c1-12(28-11-18(30)34-19(31)21(25,26)27)15-6-3-7-17-16(15)8-9-29(17)35(32,33)14-5-2-4-13(10-14)20(22,23)24/h2-10,12,18,28,30H,11H2,1H3.
What are the key properties of [1-hydroxy-2-[1-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]ethylamino]ethyl] 2,2,2-trifluoroacetate?
[1-hydroxy-2-[1-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]ethylamino]ethyl] 2,2,2-trifluoroacetate has a molecular weight of 524.44 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2-[1-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]ethylamino]ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140523184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).