1-[1-(benzenesulfonyl)-5-ethoxyindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid

C21H23F3N2O5S — CID 68717072

IUPAC1-[1-(benzenesulfonyl)-5-ethoxyindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
SMILESCCOc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1CN(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N2O3S.C2HF3O2/c1-4-24-19-11-10-18-16(17(19)14-20(2)3)12-13-21(18)25(22,23)15-8-6-5-7-9-15;3-2(4,5)1(6)7/h5-13H,4,14H2,1-3H3;(H,6,7)
InChIKeyPGWGGJDLKVNGHL-UHFFFAOYSA-N
MW472.49 g/mol
LogP3.97
Rot. Bonds6

About 1-[1-(benzenesulfonyl)-5-ethoxyindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid

1-[1-(benzenesulfonyl)-5-ethoxyindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid (PubChem CID 68717072) has the molecular formula C21H23F3N2O5S and a molecular weight of 472.49 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-5-ethoxyindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-5-ethoxyindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
PubChem CID68717072
Molecular FormulaC21H23F3N2O5S
Molecular Weight472.49 g/mol
Exact Mass472.13
IUPAC Name1-[1-(benzenesulfonyl)-5-ethoxyindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
SMILESCCOc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1CN(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N2O3S.C2HF3O2/c1-4-24-19-11-10-18-16(17(19)14-20(2)3)12-13-21(18)25(22,23)15-8-6-5-7-9-15;3-2(4,5)1(6)7/h5-13H,4,14H2,1-3H3;(H,6,7)
InChIKeyPGWGGJDLKVNGHL-UHFFFAOYSA-N
XLogP3.97
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[1-(benzenesulfonyl)-5-ethoxyindol-4-yl]-N,N-dimethylmethanamine;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 1-[1-(benzenesulfonyl)-5-ethoxyindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-(benzenesulfonyl)-5-ethoxyindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid (CID 68717072) is 1-[1-(benzenesulfonyl)-5-ethoxyindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-5-ethoxyindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-(benzenesulfonyl)-5-ethoxyindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid is CCOc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1CN(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-(benzenesulfonyl)-5-ethoxyindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is PGWGGJDLKVNGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S.C2HF3O2/c1-4-24-19-11-10-18-16(17(19)14-20(2)3)12-13-21(18)25(22,23)15-8-6-5-7-9-15;3-2(4,5)1(6)7/h5-13H,4,14H2,1-3H3;(H,6,7).
What are the key properties of 1-[1-(benzenesulfonyl)-5-ethoxyindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
1-[1-(benzenesulfonyl)-5-ethoxyindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 472.49 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-5-ethoxyindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68717072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).