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

C23H22F3N3O5S — CID 23501246

IUPACN,N-dimethyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCOc1cccc2c1ccn2S(=O)(=O)c1cccc2cccnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N3O3S.C2HF3O2/c1-23(2)14-15-27-19-9-4-8-18-17(19)11-13-24(18)28(25,26)20-10-3-6-16-7-5-12-22-21(16)20;3-2(4,5)1(6)7/h3-13H,14-15H2,1-2H3;(H,6,7)
InChIKeyUGLKRSADGBTMDX-UHFFFAOYSA-N
MW509.51 g/mol
LogP4.00
Rot. Bonds6

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

N,N-dimethyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid (PubChem CID 23501246) has the molecular formula C23H22F3N3O5S and a molecular weight of 509.51 g/mol. Its IUPAC name is N,N-dimethyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid
PubChem CID23501246
Molecular FormulaC23H22F3N3O5S
Molecular Weight509.51 g/mol
Exact Mass509.12
IUPAC NameN,N-dimethyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCOc1cccc2c1ccn2S(=O)(=O)c1cccc2cccnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N3O3S.C2HF3O2/c1-23(2)14-15-27-19-9-4-8-18-17(19)11-13-24(18)28(25,26)20-10-3-6-16-7-5-12-22-21(16)20;3-2(4,5)1(6)7/h3-13H,14-15H2,1-2H3;(H,6,7)
InChIKeyUGLKRSADGBTMDX-UHFFFAOYSA-N
XLogP4.00
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid (CID 23501246) is N,N-dimethyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid is CN(C)CCOc1cccc2c1ccn2S(=O)(=O)c1cccc2cccnc12.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is UGLKRSADGBTMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S.C2HF3O2/c1-23(2)14-15-27-19-9-4-8-18-17(19)11-13-24(18)28(25,26)20-10-3-6-16-7-5-12-22-21(16)20;3-2(4,5)1(6)7/h3-13H,14-15H2,1-2H3;(H,6,7).
What are the key properties of N,N-dimethyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid?
N,N-dimethyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 509.51 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23501246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).