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

C25H21FN2O5S — CID 11583840

IUPAC1-[(4-fluorophenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIInChI=1S/C25H21FN2O5S/c26-18-8-6-17(7-9-18)15-27-23-11-10-21(14-22(23)24(29)25(27)30)34(31,32)28-13-12-19(28)16-33-20-4-2-1-3-5-20/h1-11,14,19H,12-13,15-16H2/t19-/m0/s1
InChIKeyQCKJEQIYOITZDI-IBGZPJMESA-N
MW480.52 g/mol
LogP3.40
Rot. Bonds7

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

1-[(4-fluorophenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione (PubChem CID 11583840) has the molecular formula C25H21FN2O5S and a molecular weight of 480.52 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione
PubChem CID11583840
Molecular FormulaC25H21FN2O5S
Molecular Weight480.52 g/mol
Exact Mass480.12
IUPAC Name1-[(4-fluorophenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIInChI=1S/C25H21FN2O5S/c26-18-8-6-17(7-9-18)15-27-23-11-10-21(14-22(23)24(29)25(27)30)34(31,32)28-13-12-19(28)16-33-20-4-2-1-3-5-20/h1-11,14,19H,12-13,15-16H2/t19-/m0/s1
InChIKeyQCKJEQIYOITZDI-IBGZPJMESA-N
XLogP3.40
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione (CID 11583840) is 1-[(4-fluorophenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione is O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione?
The InChIKey is QCKJEQIYOITZDI-IBGZPJMESA-N. The full InChI is InChI=1S/C25H21FN2O5S/c26-18-8-6-17(7-9-18)15-27-23-11-10-21(14-22(23)24(29)25(27)30)34(31,32)28-13-12-19(28)16-33-20-4-2-1-3-5-20/h1-11,14,19H,12-13,15-16H2/t19-/m0/s1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione?
1-[(4-fluorophenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione has a molecular weight of 480.52 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione is sourced from PubChem (CID 11583840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).