3-[7-[4-(2,3-dihydroindol-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H25N3O5 — CID 146480004

About 3-[7-[4-(2,3-dihydroindol-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[4-(2,3-dihydroindol-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146480004) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 3-[7-[4-(2,3-dihydroindol-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-(2,3-dihydroindol-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 146480004
• Molecular Formula: C25H25N3O5
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.18
• IUPAC Name: 3-[7-[4-(2,3-dihydroindol-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(OCCCC(=O)N4CCc5ccccc54)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C25H25N3O5/c29-22-11-10-20(24(31)26-22)28-15-18-17(25(28)32)6-3-8-21(18)33-14-4-9-23(30)27-13-12-16-5-1-2-7-19(16)27/h1-3,5-8,20H,4,9-15H2,(H,26,29,31)
• InChIKey: KSZYAYUNVSOPME-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-(2,3-dihydroindol-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-(2,3-dihydroindol-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146480004) is 3-[7-[4-(2,3-dihydroindol-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-(2,3-dihydroindol-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-(2,3-dihydroindol-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCCCC(=O)N4CCc5ccccc54)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[4-(2,3-dihydroindol-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is KSZYAYUNVSOPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c29-22-11-10-20(24(31)26-22)28-15-18-17(25(28)32)6-3-8-21(18)33-14-4-9-23(30)27-13-12-16-5-1-2-7-19(16)27/h1-3,5-8,20H,4,9-15H2,(H,26,29,31).

What are the key properties of 3-[7-[4-(2,3-dihydroindol-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[4-(2,3-dihydroindol-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 447.49 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-(2,3-dihydroindol-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146480004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).