2-[1-(3-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid

C19H18F4N2O5S — CID 23501233

IUPAC2-[1-(3-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid
SMILESCNCCOc1cccc2c1ccn2S(=O)(=O)c1cccc(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17FN2O3S.C2HF3O2/c1-19-9-11-23-17-7-3-6-16-15(17)8-10-20(16)24(21,22)14-5-2-4-13(18)12-14;3-2(4,5)1(6)7/h2-8,10,12,19H,9,11H2,1H3;(H,6,7)
InChIKeyDXOZWBWSEPZCIX-UHFFFAOYSA-N
MW462.42 g/mol
LogP3.25
Rot. Bonds6

About 2-[1-(3-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid

2-[1-(3-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 23501233) has the molecular formula C19H18F4N2O5S and a molecular weight of 462.42 g/mol. Its IUPAC name is 2-[1-(3-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-(3-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid
PubChem CID23501233
Molecular FormulaC19H18F4N2O5S
Molecular Weight462.42 g/mol
Exact Mass462.09
IUPAC Name2-[1-(3-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid
SMILESCNCCOc1cccc2c1ccn2S(=O)(=O)c1cccc(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17FN2O3S.C2HF3O2/c1-19-9-11-23-17-7-3-6-16-15(17)8-10-20(16)24(21,22)14-5-2-4-13(18)12-14;3-2(4,5)1(6)7/h2-8,10,12,19H,9,11H2,1H3;(H,6,7)
InChIKeyDXOZWBWSEPZCIX-UHFFFAOYSA-N
XLogP3.25
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-(3-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid (CID 23501233) is 2-[1-(3-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-(3-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-(3-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid is CNCCOc1cccc2c1ccn2S(=O)(=O)c1cccc(F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-(3-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is DXOZWBWSEPZCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3S.C2HF3O2/c1-19-9-11-23-17-7-3-6-16-15(17)8-10-20(16)24(21,22)14-5-2-4-13(18)12-14;3-2(4,5)1(6)7/h2-8,10,12,19H,9,11H2,1H3;(H,6,7).
What are the key properties of 2-[1-(3-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid?
2-[1-(3-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 462.42 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23501233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).