2-[(1-benzyl-2,3-dihydroindol-3-yl)oxy]-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]acetamide

C31H29FN4O5 — CID 177262358

About 2-[(1-benzyl-2,3-dihydroindol-3-yl)oxy]-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]acetamide

2-[(1-benzyl-2,3-dihydroindol-3-yl)oxy]-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]acetamide (PubChem CID 177262358) has the molecular formula C31H29FN4O5 and a molecular weight of 556.59 g/mol. Its IUPAC name is 2-[(1-benzyl-2,3-dihydroindol-3-yl)oxy]-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1-benzyl-2,3-dihydroindol-3-yl)oxy]-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]acetamide
• PubChem CID: 177262358
• Molecular Formula: C31H29FN4O5
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.21
• IUPAC Name: 2-[(1-benzyl-2,3-dihydroindol-3-yl)oxy]-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]acetamide
• SMILES: O=C(COC1CN(Cc2ccccc2)c2ccccc21)NCc1ccc2c(c1F)CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C31H29FN4O5/c32-29-20(10-11-21-23(29)16-36(31(21)40)25-12-13-27(37)34-30(25)39)14-33-28(38)18-41-26-17-35(15-19-6-2-1-3-7-19)24-9-5-4-8-22(24)26/h1-11,25-26H,12-18H2,(H,33,38)(H,34,37,39)
• InChIKey: YZKKWRLCYNWOLD-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-2,3-dihydroindol-3-yl)oxy]-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]acetamide?

The IUPAC name of 2-[(1-benzyl-2,3-dihydroindol-3-yl)oxy]-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]acetamide (CID 177262358) is 2-[(1-benzyl-2,3-dihydroindol-3-yl)oxy]-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]acetamide.

What is the SMILES notation for 2-[(1-benzyl-2,3-dihydroindol-3-yl)oxy]-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]acetamide?

The canonical SMILES for 2-[(1-benzyl-2,3-dihydroindol-3-yl)oxy]-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]acetamide is O=C(COC1CN(Cc2ccccc2)c2ccccc21)NCc1ccc2c(c1F)CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 2-[(1-benzyl-2,3-dihydroindol-3-yl)oxy]-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]acetamide?

The InChIKey is YZKKWRLCYNWOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O5/c32-29-20(10-11-21-23(29)16-36(31(21)40)25-12-13-27(37)34-30(25)39)14-33-28(38)18-41-26-17-35(15-19-6-2-1-3-7-19)24-9-5-4-8-22(24)26/h1-11,25-26H,12-18H2,(H,33,38)(H,34,37,39).

What are the key properties of 2-[(1-benzyl-2,3-dihydroindol-3-yl)oxy]-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]acetamide?

2-[(1-benzyl-2,3-dihydroindol-3-yl)oxy]-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]acetamide has a molecular weight of 556.59 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-benzyl-2,3-dihydroindol-3-yl)oxy]-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]acetamide is sourced from PubChem (CID 177262358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).