N-methyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid

C22H20F3N3O5S — CID 23501239

IUPACN-methyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid
SMILESCNCCOc1cccc2c1ccn2S(=O)(=O)c1cccc2cccnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19N3O3S.C2HF3O2/c1-21-12-14-26-18-8-3-7-17-16(18)10-13-23(17)27(24,25)19-9-2-5-15-6-4-11-22-20(15)19;3-2(4,5)1(6)7/h2-11,13,21H,12,14H2,1H3;(H,6,7)
InChIKeyLKACSRBONZUHTR-UHFFFAOYSA-N
MW495.48 g/mol
LogP3.66
Rot. Bonds6

About N-methyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid

N-methyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid (PubChem CID 23501239) has the molecular formula C22H20F3N3O5S and a molecular weight of 495.48 g/mol. Its IUPAC name is N-methyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid
PubChem CID23501239
Molecular FormulaC22H20F3N3O5S
Molecular Weight495.48 g/mol
Exact Mass495.11
IUPAC NameN-methyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid
SMILESCNCCOc1cccc2c1ccn2S(=O)(=O)c1cccc2cccnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19N3O3S.C2HF3O2/c1-21-12-14-26-18-8-3-7-17-16(18)10-13-23(17)27(24,25)19-9-2-5-15-6-4-11-22-20(15)19;3-2(4,5)1(6)7/h2-11,13,21H,12,14H2,1H3;(H,6,7)
InChIKeyLKACSRBONZUHTR-UHFFFAOYSA-N
XLogP3.66
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-methyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;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 N-methyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid (CID 23501239) is N-methyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid is CNCCOc1cccc2c1ccn2S(=O)(=O)c1cccc2cccnc12.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is LKACSRBONZUHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S.C2HF3O2/c1-21-12-14-26-18-8-3-7-17-16(18)10-13-23(17)27(24,25)19-9-2-5-15-6-4-11-22-20(15)19;3-2(4,5)1(6)7/h2-11,13,21H,12,14H2,1H3;(H,6,7).
What are the key properties of N-methyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid?
N-methyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 495.48 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23501239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).