N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid

C21H20F6N2O5S — CID 23501244

IUPACN,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCOc1cccc2c1ccn2S(=O)(=O)c1cccc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19F3N2O3S.C2HF3O2/c1-23(2)11-12-27-18-8-4-7-17-16(18)9-10-24(17)28(25,26)15-6-3-5-14(13-15)19(20,21)22;3-2(4,5)1(6)7/h3-10,13H,11-12H2,1-2H3;(H,6,7)
InChIKeyINJRHACHGJDCIR-UHFFFAOYSA-N
MW526.46 g/mol
LogP4.47
Rot. Bonds6

About N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid

N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid (PubChem CID 23501244) has the molecular formula C21H20F6N2O5S and a molecular weight of 526.46 g/mol. Its IUPAC name is N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid
PubChem CID23501244
Molecular FormulaC21H20F6N2O5S
Molecular Weight526.46 g/mol
Exact Mass526.10
IUPAC NameN,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCOc1cccc2c1ccn2S(=O)(=O)c1cccc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19F3N2O3S.C2HF3O2/c1-23(2)11-12-27-18-8-4-7-17-16(18)9-10-24(17)28(25,26)15-6-3-5-14(13-15)19(20,21)22;3-2(4,5)1(6)7/h3-10,13H,11-12H2,1-2H3;(H,6,7)
InChIKeyINJRHACHGJDCIR-UHFFFAOYSA-N
XLogP4.47
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.46
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid (CID 23501244) is N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid is CN(C)CCOc1cccc2c1ccn2S(=O)(=O)c1cccc(C(F)(F)F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is INJRHACHGJDCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3S.C2HF3O2/c1-23(2)11-12-27-18-8-4-7-17-16(18)9-10-24(17)28(25,26)15-6-3-5-14(13-15)19(20,21)22;3-2(4,5)1(6)7/h3-10,13H,11-12H2,1-2H3;(H,6,7).
What are the key properties of N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid?
N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 526.46 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23501244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).