7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one

C₂₄H₂₇N₃O₃ — CID 44579918

About 7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one

7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one (PubChem CID 44579918) has the molecular formula C₂₄H₂₇N₃O₃ and a molecular weight of 405.50 g/mol. Its IUPAC name is 7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
• PubChem CID: 44579918
• Molecular Formula: C₂₄H₂₇N₃O₃
• Molecular Weight: 405.50 g/mol
• Exact Mass: 405.21
• IUPAC Name: 7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
• SMILES: O=C1NCc2cccc(-c3cc4cc(OCCCN5CCC(O)CC5)ccc4[nH]3)c21
• InChI: InChI=1S/C24H27N3O3/c28-18-7-10-27(11-8-18)9-2-12-30-19-5-6-21-17(13-19)14-22(26-21)20-4-1-3-16-15-25-24(29)23(16)20/h1,3-6,13-14,18,26,28H,2,7-12,15H2,(H,25,29)
• InChIKey: XFVLOFSAMRZDHH-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 77.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.50
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one?

The IUPAC name of 7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one (CID 44579918) is 7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one?

The canonical SMILES for 7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one is O=C1NCc2cccc(-c3cc4cc(OCCCN5CCC(O)CC5)ccc4[nH]3)c21.

What is the InChIKey of 7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one?

The InChIKey is XFVLOFSAMRZDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c28-18-7-10-27(11-8-18)9-2-12-30-19-5-6-21-17(13-19)14-22(26-21)20-4-1-3-16-15-25-24(29)23(16)20/h1,3-6,13-14,18,26,28H,2,7-12,15H2,(H,25,29).

What are the key properties of 7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one?

7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 405.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 44579918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 44579918 — identifiers, structure, computed properties (public domain)

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