1-pyridin-3-ylsulfonyl-4-(pyrrolidin-1-ylmethyl)indole;bis(2,2,2-trifluoroacetic acid)

C22H21F6N3O6S — CID 87547031

IUPAC1-pyridin-3-ylsulfonyl-4-(pyrrolidin-1-ylmethyl)indole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S(=O)(c1cccnc1)n1ccc2c(CN3CCCC3)cccc21
InChIInChI=1S/C18H19N3O2S.2C2HF3O2/c22-24(23,16-6-4-9-19-13-16)21-12-8-17-15(5-3-7-18(17)21)14-20-10-1-2-11-20;2*3-2(4,5)1(6)7/h3-9,12-13H,1-2,10-11,14H2;2*(H,6,7)
InChIKeyOLBDGXSEXUAVMA-UHFFFAOYSA-N
MW569.48 g/mol
LogP4.14
Rot. Bonds4

About 1-pyridin-3-ylsulfonyl-4-(pyrrolidin-1-ylmethyl)indole;bis(2,2,2-trifluoroacetic acid)

1-pyridin-3-ylsulfonyl-4-(pyrrolidin-1-ylmethyl)indole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87547031) has the molecular formula C22H21F6N3O6S and a molecular weight of 569.48 g/mol. Its IUPAC name is 1-pyridin-3-ylsulfonyl-4-(pyrrolidin-1-ylmethyl)indole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-pyridin-3-ylsulfonyl-4-(pyrrolidin-1-ylmethyl)indole;bis(2,2,2-trifluoroacetic acid)
PubChem CID87547031
Molecular FormulaC22H21F6N3O6S
Molecular Weight569.48 g/mol
Exact Mass569.11
IUPAC Name1-pyridin-3-ylsulfonyl-4-(pyrrolidin-1-ylmethyl)indole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S(=O)(c1cccnc1)n1ccc2c(CN3CCCC3)cccc21
InChIInChI=1S/C18H19N3O2S.2C2HF3O2/c22-24(23,16-6-4-9-19-13-16)21-12-8-17-15(5-3-7-18(17)21)14-20-10-1-2-11-20;2*3-2(4,5)1(6)7/h3-9,12-13H,1-2,10-11,14H2;2*(H,6,7)
InChIKeyOLBDGXSEXUAVMA-UHFFFAOYSA-N
XLogP4.14
TPSA129.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.48
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-7-methoxyindole;2,2,2-trifluoroacetic acid
CID 68712147
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-(3-fluorophenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole
CID 24965682
4-piperazin-1-yl-1-pyridin-3-ylsulfonylindole
CID 22015332
[(2R)-1-[[1-(benzenesulfonyl)indol-4-yl]methyl]pyrrolidin-2-yl]methanol
CID 24775577
1-pyridin-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 37067319
1-(benzenesulfonyl)-6-methoxy-4-(pyrrolidin-1-ylmethyl)indole
CID 24775196
benzene-1,3-dicarboxylic acid;[1-(benzenesulfonyl)indol-4-yl]methanamine
CID 174572790
[1-[[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]methyl]pyrrolidin-2-yl]methanol
CID 70843107
1-(benzenesulfonyl)-4-(chloromethyl)indole
CID 118141510
N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 46476797
methyl 1-[[1-(benzenesulfonyl)indol-4-yl]methyl]azetidine-2-carboxylate
CID 174572774

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-ylsulfonyl-4-(pyrrolidin-1-ylmethyl)indole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-pyridin-3-ylsulfonyl-4-(pyrrolidin-1-ylmethyl)indole;bis(2,2,2-trifluoroacetic acid) (CID 87547031) is 1-pyridin-3-ylsulfonyl-4-(pyrrolidin-1-ylmethyl)indole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-pyridin-3-ylsulfonyl-4-(pyrrolidin-1-ylmethyl)indole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-pyridin-3-ylsulfonyl-4-(pyrrolidin-1-ylmethyl)indole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S(=O)(c1cccnc1)n1ccc2c(CN3CCCC3)cccc21.
What is the InChIKey of 1-pyridin-3-ylsulfonyl-4-(pyrrolidin-1-ylmethyl)indole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OLBDGXSEXUAVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S.2C2HF3O2/c22-24(23,16-6-4-9-19-13-16)21-12-8-17-15(5-3-7-18(17)21)14-20-10-1-2-11-20;2*3-2(4,5)1(6)7/h3-9,12-13H,1-2,10-11,14H2;2*(H,6,7).
What are the key properties of 1-pyridin-3-ylsulfonyl-4-(pyrrolidin-1-ylmethyl)indole;bis(2,2,2-trifluoroacetic acid)?
1-pyridin-3-ylsulfonyl-4-(pyrrolidin-1-ylmethyl)indole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.48 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-ylsulfonyl-4-(pyrrolidin-1-ylmethyl)indole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87547031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).