1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione

C24H20FN3O5S — CID 11576622

IUPAC1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccnc(F)c2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIInChI=1S/C24H20FN3O5S/c25-22-12-16(8-10-26-22)14-27-21-7-6-19(13-20(21)23(29)24(27)30)34(31,32)28-11-9-17(28)15-33-18-4-2-1-3-5-18/h1-8,10,12-13,17H,9,11,14-15H2/t17-/m0/s1
InChIKeyRYWKNTKVPRMYNJ-KRWDZBQOSA-N
MW481.51 g/mol
LogP2.79
Rot. Bonds7

About 1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione

1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione (PubChem CID 11576622) has the molecular formula C24H20FN3O5S and a molecular weight of 481.51 g/mol. Its IUPAC name is 1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione.

Molecular Properties

Compound Name1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione
PubChem CID11576622
Molecular FormulaC24H20FN3O5S
Molecular Weight481.51 g/mol
Exact Mass481.11
IUPAC Name1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccnc(F)c2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIInChI=1S/C24H20FN3O5S/c25-22-12-16(8-10-26-22)14-27-21-7-6-19(13-20(21)23(29)24(27)30)34(31,32)28-11-9-17(28)15-33-18-4-2-1-3-5-18/h1-8,10,12-13,17H,9,11,14-15H2/t17-/m0/s1
InChIKeyRYWKNTKVPRMYNJ-KRWDZBQOSA-N
XLogP2.79
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Isatin Sulfonamide 37
CID 9934739
(S)-1-benzyl-5-(2-phenoxymethyl-azetidine-1-sulfonyl)-1H-indole-2,3-dione
CID 11496333
5-(2-(Pyridin-3-yl-oxymethyl)-pyrrolidine-1-sulfonyl)-1H-indole-2,3-dione
CID 11509300
5-(2-(Pyridin-4-yl-oxymethyl)-pyrrolidine-1-sulfonyl)-1H-indole-2,3-dione
CID 11509301
(S)-1-(6-Fluoropyridin-2-yl-methyl)-5-(2-phenoxymethylazetidine-1-sulfonyl)-1H-indole-2,3-dione
CID 11525874
(s)-1-(6-Fluoropyridin-3-yl-methyl)-5-(2-phenoxymethylpyrrolidine-1-sulfonyl)-1h-indole-2,3-dione
CID 11533326
1-Benzyl-5-(2-(pyridin-3-yl-oxymethyl)-pyrrolidine-1-sulfonyl)-1H-indole-2,3-dione
CID 11576540
(S)-1-(4-fluorobenzyl)-5-(2-phenoxymethyl-azetidine-1-sulfonyl)-1H-indole-2,3-dione
CID 11583840
(S)-1-(2-fluoro-pyridin-4-yl-methyl)-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl)-1H-indole-2,3-dione
CID 11584106
1-(4-Methoxybenzyl)-5-(2-(pyridin-3-yl-oxymethyl)-pyrolidine-1-sulfonyl)-1H-indole-2,3-dione
CID 11591540
(S)-1-(6-Fluoropyridin-3-ylmethyl)-5-(2-phenoxymethylazetidine-1-sulfonyl)-1H-indole-2,3-dione
CID 11619968
Pyrimidoindolone, 11h
CID 11626641

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione?
The IUPAC name of 1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione (CID 11576622) is 1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione.
What is the SMILES notation for 1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione?
The canonical SMILES for 1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione is O=C1C(=O)N(Cc2ccnc(F)c2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21.
What is the InChIKey of 1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione?
The InChIKey is RYWKNTKVPRMYNJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H20FN3O5S/c25-22-12-16(8-10-26-22)14-27-21-7-6-19(13-20(21)23(29)24(27)30)34(31,32)28-11-9-17(28)15-33-18-4-2-1-3-5-18/h1-8,10,12-13,17H,9,11,14-15H2/t17-/m0/s1.
What are the key properties of 1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione?
1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione has a molecular weight of 481.51 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-4-pyridinyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione is sourced from PubChem (CID 11576622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).