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

C31H33FN2O8S — CID 54586343

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

1-[[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione (PubChem CID 54586343) has the molecular formula C31H33FN2O8S and a molecular weight of 612.68 g/mol. Its IUPAC name is 1-[[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione.

Molecular Properties

• Compound Name: 1-[[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione
• PubChem CID: 54586343
• Molecular Formula: C31H33FN2O8S
• Molecular Weight: 612.68 g/mol
• Exact Mass: 612.19
• IUPAC Name: 1-[[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione
• SMILES: O=C1C(=O)N(Cc2ccc(OCCOCCOCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
• InChI: InChI=1S/C31H33FN2O8S/c32-13-15-39-16-17-40-18-19-41-26-8-6-23(7-9-26)21-33-29-11-10-27(20-28(29)30(35)31(33)36)43(37,38)34-14-12-24(34)22-42-25-4-2-1-3-5-25/h1-11,20,24H,12-19,21-22H2/t24-/m0/s1
• InChIKey: RHNPIGHUWVOJIW-DEOSSOPVSA-N
• XLogP: 3.64
• TPSA: 111.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.68
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione?

The IUPAC name of 1-[[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione (CID 54586343) is 1-[[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione.

What is the SMILES notation for 1-[[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione?

The canonical SMILES for 1-[[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione is O=C1C(=O)N(Cc2ccc(OCCOCCOCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21.

What is the InChIKey of 1-[[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione?

The InChIKey is RHNPIGHUWVOJIW-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H33FN2O8S/c32-13-15-39-16-17-40-18-19-41-26-8-6-23(7-9-26)21-33-29-11-10-27(20-28(29)30(35)31(33)36)43(37,38)34-14-12-24(34)22-42-25-4-2-1-3-5-25/h1-11,20,24H,12-19,21-22H2/t24-/m0/s1.

What are the key properties of 1-[[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione?

1-[[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione has a molecular weight of 612.68 g/mol, XLogP of 3.64, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione is sourced from PubChem (CID 54586343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).