4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-7-methoxyindole;2,2,2-trifluoroacetic acid

C21H21F3N2O5S — CID 68712147

IUPAC4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-7-methoxyindole;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC2)c2ccn(S(=O)(=O)c3ccccc3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N2O3S.C2HF3O2/c1-24-18-9-8-15(14-20-11-5-12-20)17-10-13-21(19(17)18)25(22,23)16-6-3-2-4-7-16;3-2(4,5)1(6)7/h2-4,6-10,13H,5,11-12,14H2,1H3;(H,6,7)
InChIKeyWRAHOIZCWSVMHZ-UHFFFAOYSA-N
MW470.47 g/mol
LogP3.73
Rot. Bonds5

About 4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-7-methoxyindole;2,2,2-trifluoroacetic acid

4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-7-methoxyindole;2,2,2-trifluoroacetic acid (PubChem CID 68712147) has the molecular formula C21H21F3N2O5S and a molecular weight of 470.47 g/mol. Its IUPAC name is 4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-7-methoxyindole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-7-methoxyindole;2,2,2-trifluoroacetic acid
PubChem CID68712147
Molecular FormulaC21H21F3N2O5S
Molecular Weight470.47 g/mol
Exact Mass470.11
IUPAC Name4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-7-methoxyindole;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC2)c2ccn(S(=O)(=O)c3ccccc3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N2O3S.C2HF3O2/c1-24-18-9-8-15(14-20-11-5-12-20)17-10-13-21(19(17)18)25(22,23)16-6-3-2-4-7-16;3-2(4,5)1(6)7/h2-4,6-10,13H,5,11-12,14H2,1H3;(H,6,7)
InChIKeyWRAHOIZCWSVMHZ-UHFFFAOYSA-N
XLogP3.73
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(benzenesulfonyl)-6-methoxy-4-(pyrrolidin-1-ylmethyl)indole
CID 24775196
1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-ol;[1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-yl] N,N-dimethylcarbamate;2,2,2-trifluoroacetic acid
CID 68878500
1-pyridin-3-ylsulfonyl-4-(pyrrolidin-1-ylmethyl)indole;bis(2,2,2-trifluoroacetic acid)
CID 87547031
thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 154886124
1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;4-[[1-(benzenesulfonyl)-5-methoxyindol-4-yl]methyl]piperazine-1-carboxylic acid
CID 87611974
1-[1-(benzenesulfonyl)-5-ethoxyindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 68717072
1-[(2,3,4-trimethoxyphenyl)methyl]azepane
CID 23736534
1-(benzenesulfonyl)-4-methoxyindole;pyrrolidine
CID 142181785
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101
1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17366066
1-(benzenesulfonyl)-4-(1,4-dimethylpiperazin-2-yl)indole;bis(2,2,2-trifluoroacetic acid)
CID 87546628
1-[4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone
CID 135293907

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-7-methoxyindole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-7-methoxyindole;2,2,2-trifluoroacetic acid (CID 68712147) is 4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-7-methoxyindole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-7-methoxyindole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-7-methoxyindole;2,2,2-trifluoroacetic acid is COc1ccc(CN2CCC2)c2ccn(S(=O)(=O)c3ccccc3)c12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-7-methoxyindole;2,2,2-trifluoroacetic acid?
The InChIKey is WRAHOIZCWSVMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S.C2HF3O2/c1-24-18-9-8-15(14-20-11-5-12-20)17-10-13-21(19(17)18)25(22,23)16-6-3-2-4-7-16;3-2(4,5)1(6)7/h2-4,6-10,13H,5,11-12,14H2,1H3;(H,6,7).
What are the key properties of 4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-7-methoxyindole;2,2,2-trifluoroacetic acid?
4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-7-methoxyindole;2,2,2-trifluoroacetic acid has a molecular weight of 470.47 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-7-methoxyindole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68712147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).