1-[(4-fluorophenyl)methyl]-5-[(2S)-2-(oxan-4-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione

C25H27FN2O6S — CID 25178950

IUPAC1-[(4-fluorophenyl)methyl]-5-[(2S)-2-(oxan-4-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COC3CCOCC3)cc21
InChIInChI=1S/C25H27FN2O6S/c26-18-5-3-17(4-6-18)15-27-23-8-7-21(14-22(23)24(29)25(27)30)35(31,32)28-11-1-2-19(28)16-34-20-9-12-33-13-10-20/h3-8,14,19-20H,1-2,9-13,15-16H2/t19-/m0/s1
InChIKeyDXLDRPULBTVEJQ-IBGZPJMESA-N
MW502.56 g/mol
LogP2.90
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-5-[(2S)-2-(oxan-4-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione

1-[(4-fluorophenyl)methyl]-5-[(2S)-2-(oxan-4-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione (PubChem CID 25178950) has the molecular formula C25H27FN2O6S and a molecular weight of 502.56 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-[(2S)-2-(oxan-4-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-5-[(2S)-2-(oxan-4-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
PubChem CID25178950
Molecular FormulaC25H27FN2O6S
Molecular Weight502.56 g/mol
Exact Mass502.16
IUPAC Name1-[(4-fluorophenyl)methyl]-5-[(2S)-2-(oxan-4-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COC3CCOCC3)cc21
InChIInChI=1S/C25H27FN2O6S/c26-18-5-3-17(4-6-18)15-27-23-8-7-21(14-22(23)24(29)25(27)30)35(31,32)28-11-1-2-19(28)16-34-20-9-12-33-13-10-20/h3-8,14,19-20H,1-2,9-13,15-16H2/t19-/m0/s1
InChIKeyDXLDRPULBTVEJQ-IBGZPJMESA-N
XLogP2.90
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(oxan-4-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-[(2S)-2-(oxan-4-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione (CID 25178950) is 1-[(4-fluorophenyl)methyl]-5-[(2S)-2-(oxan-4-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-[(2S)-2-(oxan-4-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-[(2S)-2-(oxan-4-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione is O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COC3CCOCC3)cc21.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-[(2S)-2-(oxan-4-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The InChIKey is DXLDRPULBTVEJQ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27FN2O6S/c26-18-5-3-17(4-6-18)15-27-23-8-7-21(14-22(23)24(29)25(27)30)35(31,32)28-11-1-2-19(28)16-34-20-9-12-33-13-10-20/h3-8,14,19-20H,1-2,9-13,15-16H2/t19-/m0/s1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-5-[(2S)-2-(oxan-4-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
1-[(4-fluorophenyl)methyl]-5-[(2S)-2-(oxan-4-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione has a molecular weight of 502.56 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-5-[(2S)-2-(oxan-4-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione is sourced from PubChem (CID 25178950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).