N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid

C20H21F3N2O5S — CID 23501286

IUPACN-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid
SMILESCNCCOc1cccc2c1ccn2S(=O)(=O)c1ccccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2O3S.C2HF3O2/c1-14-6-3-4-9-18(14)24(21,22)20-12-10-15-16(20)7-5-8-17(15)23-13-11-19-2;3-2(4,5)1(6)7/h3-10,12,19H,11,13H2,1-2H3;(H,6,7)
InChIKeyHWBRFLZKMWVBLZ-UHFFFAOYSA-N
MW458.46 g/mol
LogP3.42
Rot. Bonds6

About N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid

N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid (PubChem CID 23501286) has the molecular formula C20H21F3N2O5S and a molecular weight of 458.46 g/mol. Its IUPAC name is N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid
PubChem CID23501286
Molecular FormulaC20H21F3N2O5S
Molecular Weight458.46 g/mol
Exact Mass458.11
IUPAC NameN-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid
SMILESCNCCOc1cccc2c1ccn2S(=O)(=O)c1ccccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2O3S.C2HF3O2/c1-14-6-3-4-9-18(14)24(21,22)20-12-10-15-16(20)7-5-8-17(15)23-13-11-19-2;3-2(4,5)1(6)7/h3-10,12,19H,11,13H2,1-2H3;(H,6,7)
InChIKeyHWBRFLZKMWVBLZ-UHFFFAOYSA-N
XLogP3.42
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 53.42
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 N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid (CID 23501286) is N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid is CNCCOc1cccc2c1ccn2S(=O)(=O)c1ccccc1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is HWBRFLZKMWVBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S.C2HF3O2/c1-14-6-3-4-9-18(14)24(21,22)20-12-10-15-16(20)7-5-8-17(15)23-13-11-19-2;3-2(4,5)1(6)7/h3-10,12,19H,11,13H2,1-2H3;(H,6,7).
What are the key properties of N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid?
N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 458.46 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23501286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).