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

C20H20F4N2O5S — CID 23501303

IUPAC2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid
SMILESCNCCOc1cccc2c1ccn2S(=O)(=O)c1cc(F)ccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19FN2O3S.C2HF3O2/c1-13-6-7-14(19)12-18(13)25(22,23)21-10-8-15-16(21)4-3-5-17(15)24-11-9-20-2;3-2(4,5)1(6)7/h3-8,10,12,20H,9,11H2,1-2H3;(H,6,7)
InChIKeyLNMXTIHBJHTRNQ-UHFFFAOYSA-N
MW476.45 g/mol
LogP3.56
Rot. Bonds6

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

2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 23501303) has the molecular formula C20H20F4N2O5S and a molecular weight of 476.45 g/mol. Its IUPAC name is 2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid
PubChem CID23501303
Molecular FormulaC20H20F4N2O5S
Molecular Weight476.45 g/mol
Exact Mass476.10
IUPAC Name2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid
SMILESCNCCOc1cccc2c1ccn2S(=O)(=O)c1cc(F)ccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19FN2O3S.C2HF3O2/c1-13-6-7-14(19)12-18(13)25(22,23)21-10-8-15-16(21)4-3-5-17(15)24-11-9-20-2;3-2(4,5)1(6)7/h3-8,10,12,20H,9,11H2,1-2H3;(H,6,7)
InChIKeyLNMXTIHBJHTRNQ-UHFFFAOYSA-N
XLogP3.56
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 53.56
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-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid (CID 23501303) is 2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid is CNCCOc1cccc2c1ccn2S(=O)(=O)c1cc(F)ccc1C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is LNMXTIHBJHTRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S.C2HF3O2/c1-13-6-7-14(19)12-18(13)25(22,23)21-10-8-15-16(21)4-3-5-17(15)24-11-9-20-2;3-2(4,5)1(6)7/h3-8,10,12,20H,9,11H2,1-2H3;(H,6,7).
What are the key properties of 2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid?
2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 476.45 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 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-methylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23501303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).