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

C20H21F3N2O7S2 — CID 23501305

IUPACN-methyl-2-[1-(2-methylsulfonylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid
SMILESCNCCOc1cccc2c1ccn2S(=O)(=O)c1ccccc1S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2O5S2.C2HF3O2/c1-19-11-13-25-16-7-5-6-15-14(16)10-12-20(15)27(23,24)18-9-4-3-8-17(18)26(2,21)22;3-2(4,5)1(6)7/h3-10,12,19H,11,13H2,1-2H3;(H,6,7)
InChIKeyKHGCZRBIRIMYBS-UHFFFAOYSA-N
MW522.52 g/mol
LogP2.51
Rot. Bonds7

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

N-methyl-2-[1-(2-methylsulfonylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid (PubChem CID 23501305) has the molecular formula C20H21F3N2O7S2 and a molecular weight of 522.52 g/mol. Its IUPAC name is N-methyl-2-[1-(2-methylsulfonylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-2-[1-(2-methylsulfonylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid
PubChem CID23501305
Molecular FormulaC20H21F3N2O7S2
Molecular Weight522.52 g/mol
Exact Mass522.07
IUPAC NameN-methyl-2-[1-(2-methylsulfonylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid
SMILESCNCCOc1cccc2c1ccn2S(=O)(=O)c1ccccc1S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2O5S2.C2HF3O2/c1-19-11-13-25-16-7-5-6-15-14(16)10-12-20(15)27(23,24)18-9-4-3-8-17(18)26(2,21)22;3-2(4,5)1(6)7/h3-10,12,19H,11,13H2,1-2H3;(H,6,7)
InChIKeyKHGCZRBIRIMYBS-UHFFFAOYSA-N
XLogP2.51
TPSA131.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.52
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methylsulfonylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-2-[1-(2-methylsulfonylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid (CID 23501305) is N-methyl-2-[1-(2-methylsulfonylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-2-[1-(2-methylsulfonylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-2-[1-(2-methylsulfonylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid is CNCCOc1cccc2c1ccn2S(=O)(=O)c1ccccc1S(C)(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-2-[1-(2-methylsulfonylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is KHGCZRBIRIMYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2.C2HF3O2/c1-19-11-13-25-16-7-5-6-15-14(16)10-12-20(15)27(23,24)18-9-4-3-8-17(18)26(2,21)22;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-methylsulfonylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid?
N-methyl-2-[1-(2-methylsulfonylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 522.52 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[1-(2-methylsulfonylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23501305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).