2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid

C21H22F4N2O5S — CID 23501294

IUPAC2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(F)cc1S(=O)(=O)n1ccc2c(OCCN(C)C)cccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21FN2O3S.C2HF3O2/c1-14-7-8-15(20)13-19(14)26(23,24)22-10-9-16-17(22)5-4-6-18(16)25-12-11-21(2)3;3-2(4,5)1(6)7/h4-10,13H,11-12H2,1-3H3;(H,6,7)
InChIKeyQXYBZEDIJHFKMC-UHFFFAOYSA-N
MW490.48 g/mol
LogP3.90
Rot. Bonds6

About 2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid

2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 23501294) has the molecular formula C21H22F4N2O5S and a molecular weight of 490.48 g/mol. Its IUPAC name is 2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid
PubChem CID23501294
Molecular FormulaC21H22F4N2O5S
Molecular Weight490.48 g/mol
Exact Mass490.12
IUPAC Name2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(F)cc1S(=O)(=O)n1ccc2c(OCCN(C)C)cccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21FN2O3S.C2HF3O2/c1-14-7-8-15(20)13-19(14)26(23,24)22-10-9-16-17(22)5-4-6-18(16)25-12-11-21(2)3;3-2(4,5)1(6)7/h4-10,13H,11-12H2,1-3H3;(H,6,7)
InChIKeyQXYBZEDIJHFKMC-UHFFFAOYSA-N
XLogP3.90
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid (CID 23501294) is 2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid is Cc1ccc(F)cc1S(=O)(=O)n1ccc2c(OCCN(C)C)cccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is QXYBZEDIJHFKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3S.C2HF3O2/c1-14-7-8-15(20)13-19(14)26(23,24)22-10-9-16-17(22)5-4-6-18(16)25-12-11-21(2)3;3-2(4,5)1(6)7/h4-10,13H,11-12H2,1-3H3;(H,6,7).
What are the key properties of 2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid?
2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 490.48 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23501294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).