[1-(4-fluorophenyl)sulfonyl-4-(pyrrolidin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate

C21H18F4N2O4S — CID 140523150

IUPAC[1-(4-fluorophenyl)sulfonyl-4-(pyrrolidin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc2c(CN3CCCC3)cccc2n1S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C21H18F4N2O4S/c22-15-6-8-16(9-7-15)32(29,30)27-18-5-3-4-14(13-26-10-1-2-11-26)17(18)12-19(27)31-20(28)21(23,24)25/h3-9,12H,1-2,10-11,13H2
InChIKeyAHSZQXVOUKVMKU-UHFFFAOYSA-N
MW470.44 g/mol
LogP4.08
Rot. Bonds5

About [1-(4-fluorophenyl)sulfonyl-4-(pyrrolidin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate

[1-(4-fluorophenyl)sulfonyl-4-(pyrrolidin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate (PubChem CID 140523150) has the molecular formula C21H18F4N2O4S and a molecular weight of 470.44 g/mol. Its IUPAC name is [1-(4-fluorophenyl)sulfonyl-4-(pyrrolidin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)sulfonyl-4-(pyrrolidin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate
PubChem CID140523150
Molecular FormulaC21H18F4N2O4S
Molecular Weight470.44 g/mol
Exact Mass470.09
IUPAC Name[1-(4-fluorophenyl)sulfonyl-4-(pyrrolidin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc2c(CN3CCCC3)cccc2n1S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C21H18F4N2O4S/c22-15-6-8-16(9-7-15)32(29,30)27-18-5-3-4-14(13-26-10-1-2-11-26)17(18)12-19(27)31-20(28)21(23,24)25/h3-9,12H,1-2,10-11,13H2
InChIKeyAHSZQXVOUKVMKU-UHFFFAOYSA-N
XLogP4.08
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(benzenesulfonyl)-5-ethoxy-4-(piperazin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate
CID 140523139
[5-chloro-1-(3-chlorophenyl)sulfonyl-4-piperazin-1-ylindol-2-yl] 2,2,2-trifluoroacetate
CID 139992906
4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylic acid
CID 68716797
1-pyridin-3-ylsulfonyl-4-(pyrrolidin-1-ylmethyl)indole;bis(2,2,2-trifluoroacetic acid)
CID 87547031
1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid
CID 126477381
1-(3-fluorophenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole
CID 24965682
4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-7-methoxyindole;2,2,2-trifluoroacetic acid
CID 68712147
5-tert-butyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]benzene-1,2-diol
CID 27073706
6-(4-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
CID 44567981
4-bromo-1-(4-fluorophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10004719
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
2-[(4-fluorophenyl)sulfonylamino]-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 45035731

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)sulfonyl-4-(pyrrolidin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(4-fluorophenyl)sulfonyl-4-(pyrrolidin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate (CID 140523150) is [1-(4-fluorophenyl)sulfonyl-4-(pyrrolidin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(4-fluorophenyl)sulfonyl-4-(pyrrolidin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(4-fluorophenyl)sulfonyl-4-(pyrrolidin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate is O=C(Oc1cc2c(CN3CCCC3)cccc2n1S(=O)(=O)c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of [1-(4-fluorophenyl)sulfonyl-4-(pyrrolidin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is AHSZQXVOUKVMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O4S/c22-15-6-8-16(9-7-15)32(29,30)27-18-5-3-4-14(13-26-10-1-2-11-26)17(18)12-19(27)31-20(28)21(23,24)25/h3-9,12H,1-2,10-11,13H2.
What are the key properties of [1-(4-fluorophenyl)sulfonyl-4-(pyrrolidin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate?
[1-(4-fluorophenyl)sulfonyl-4-(pyrrolidin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 470.44 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)sulfonyl-4-(pyrrolidin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140523150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).