1-[(3S)-3-fluoro-4-hydroxybutyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione

C18H23FN2O6S — CID 71682311

IUPAC1-[(3S)-3-fluoro-4-hydroxybutyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
SMILESCOC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CC[C@H](F)CO
InChIInChI=1S/C18H23FN2O6S/c1-27-11-13-3-2-7-21(13)28(25,26)14-4-5-16-15(9-14)17(23)18(24)20(16)8-6-12(19)10-22/h4-5,9,12-13,22H,2-3,6-8,10-11H2,1H3/t12-,13-/m0/s1
InChIKeyOEZQRTUGLYPVGI-STQMWFEESA-N
MW414.46 g/mol
LogP0.74
Rot. Bonds8

About 1-[(3S)-3-fluoro-4-hydroxybutyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione

1-[(3S)-3-fluoro-4-hydroxybutyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione (PubChem CID 71682311) has the molecular formula C18H23FN2O6S and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-[(3S)-3-fluoro-4-hydroxybutyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione.

Molecular Properties

Compound Name1-[(3S)-3-fluoro-4-hydroxybutyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
PubChem CID71682311
Molecular FormulaC18H23FN2O6S
Molecular Weight414.46 g/mol
Exact Mass414.13
IUPAC Name1-[(3S)-3-fluoro-4-hydroxybutyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
SMILESCOC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CC[C@H](F)CO
InChIInChI=1S/C18H23FN2O6S/c1-27-11-13-3-2-7-21(13)28(25,26)14-4-5-16-15(9-14)17(23)18(24)20(16)8-6-12(19)10-22/h4-5,9,12-13,22H,2-3,6-8,10-11H2,1H3/t12-,13-/m0/s1
InChIKeyOEZQRTUGLYPVGI-STQMWFEESA-N
XLogP0.74
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Mmpsi
CID 9840223
N-(2-methoxyethyl)-N-methyl-2,3-dioxo-2,3-dihydro-1H-indole-5-sulfonamide
CID 10851609
8-{[(2S)-2-(Methoxymethyl)pyrrolidin-1-yl]sulfonyl}-3,3-dimethyl-3,4-dihydropyrimido[1,2-a]indol-10(2H)-one
CID 11661117
(S)-1-(4-iodobenzyl)-5-[1-(2-methoxymethylpyrrolidinyl)sulfonyl]isatin
CID 11444079
1-Methyl-5-morpholin-4-ylsulfonylindole-2,3-dione
CID 4614896
(S)-1-(2,3-Dioxo-2,3-dihydro-1H-indole-5-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 9840785
Isatin Sulfonamide 25
CID 9863271
Isatin Sulfonamide 24
CID 9907888
(S)-5-(2-(methoxymethyl)pyrrolidin-1-ylsulfonyl)-1-methylindoline-2,3-dione
CID 11515586
tert-butyl 1-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]pyrrolidine-2-carboxylate
CID 22456709
methyl 1-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]pyrrolidine-2-carboxylate
CID 22456736
(S)-1-(4-Fluorobenzyl)-5-(2-(tetrahydro-2H-pyran-4-yloxymethyl)-pyrrolidine-1-sulfonyl)isatin
CID 25178950

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-fluoro-4-hydroxybutyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The IUPAC name of 1-[(3S)-3-fluoro-4-hydroxybutyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione (CID 71682311) is 1-[(3S)-3-fluoro-4-hydroxybutyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione.
What is the SMILES notation for 1-[(3S)-3-fluoro-4-hydroxybutyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The canonical SMILES for 1-[(3S)-3-fluoro-4-hydroxybutyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione is COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CC[C@H](F)CO.
What is the InChIKey of 1-[(3S)-3-fluoro-4-hydroxybutyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The InChIKey is OEZQRTUGLYPVGI-STQMWFEESA-N. The full InChI is InChI=1S/C18H23FN2O6S/c1-27-11-13-3-2-7-21(13)28(25,26)14-4-5-16-15(9-14)17(23)18(24)20(16)8-6-12(19)10-22/h4-5,9,12-13,22H,2-3,6-8,10-11H2,1H3/t12-,13-/m0/s1.
What are the key properties of 1-[(3S)-3-fluoro-4-hydroxybutyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
1-[(3S)-3-fluoro-4-hydroxybutyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione has a molecular weight of 414.46 g/mol, XLogP of 0.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-fluoro-4-hydroxybutyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione is sourced from PubChem (CID 71682311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).