1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-3,4-diol

C19H19FN2O5S — CID 135285771

IUPAC1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESO=S(=O)(c1ccc(-c2c[nH]c3cc(F)ccc23)cc1)N1CC(O)C(O)C1CO
InChIInChI=1S/C19H19FN2O5S/c20-12-3-6-14-15(8-21-16(14)7-12)11-1-4-13(5-2-11)28(26,27)22-9-18(24)19(25)17(22)10-23/h1-8,17-19,21,23-25H,9-10H2
InChIKeyDCHHDRUOBFRHMA-UHFFFAOYSA-N
MW406.44 g/mol
LogP1.06
Rot. Bonds4

About 1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-3,4-diol

1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 135285771) has the molecular formula C19H19FN2O5S and a molecular weight of 406.44 g/mol. Its IUPAC name is 1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID135285771
Molecular FormulaC19H19FN2O5S
Molecular Weight406.44 g/mol
Exact Mass406.10
IUPAC Name1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESO=S(=O)(c1ccc(-c2c[nH]c3cc(F)ccc23)cc1)N1CC(O)C(O)C1CO
InChIInChI=1S/C19H19FN2O5S/c20-12-3-6-14-15(8-21-16(14)7-12)11-1-4-13(5-2-11)28(26,27)22-9-18(24)19(25)17(22)10-23/h1-8,17-19,21,23-25H,9-10H2
InChIKeyDCHHDRUOBFRHMA-UHFFFAOYSA-N
XLogP1.06
TPSA113.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,4S,5S)-5-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)piperidine-3,4-diol
CID 126584154
5-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)piperidine-3,4-diol
CID 135285794
[(2S,4S)-4-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 126583952
[1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-yl]methanol
CID 126583937
1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-3-ol
CID 126583951
(3S,4R)-4-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-3-amine
CID 126584248
4-(6-fluoro-1H-indol-3-yl)-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 126584383
4-(6-fluoro-1H-indol-3-yl)-N-(3-hydroxy-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 126584259
1-(2,3-dihydroxypropyl)-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one
CID 135285711
6-fluoro-3-(6-piperazin-1-ylsulfonyl-3-pyridinyl)-1H-indole
CID 91827423
1-[2-(dimethylamino)ethyl]-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one
CID 126574642
1-[[1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-3-hydroxypiperidin-3-yl]methyl]pyrrolidin-2-one
CID 126574746

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of 1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-3,4-diol (CID 135285771) is 1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for 1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-3,4-diol is O=S(=O)(c1ccc(-c2c[nH]c3cc(F)ccc23)cc1)N1CC(O)C(O)C1CO.
What is the InChIKey of 1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is DCHHDRUOBFRHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O5S/c20-12-3-6-14-15(8-21-16(14)7-12)11-1-4-13(5-2-11)28(26,27)22-9-18(24)19(25)17(22)10-23/h1-8,17-19,21,23-25H,9-10H2.
What are the key properties of 1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-3,4-diol?
1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 406.44 g/mol, XLogP of 1.06, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 135285771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).