Oxypertine

C₂₃H₂₉N₃O₂ — CID 4640

About Oxypertine

Oxypertine (PubChem CID 4640) has the molecular formula C₂₃H₂₉N₃O₂ and a molecular weight of 379.50 g/mol. Its IUPAC name is 5,6-dimethoxy-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole.

Molecular Properties

• Compound Name: Oxypertine
• PubChem CID: 4640
• Molecular Formula: C₂₃H₂₉N₃O₂
• Molecular Weight: 379.50 g/mol
• Exact Mass: 379.23
• IUPAC Name: 5,6-dimethoxy-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole
• SMILES: COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC
• InChI: InChI=1S/C23H29N3O2/c1-17-19(20-15-22(27-2)23(28-3)16-21(20)24-17)9-10-25-11-13-26(14-12-25)18-7-5-4-6-8-18/h4-8,15-16,24H,9-14H2,1-3H3
• InChIKey: XCWPUUGSGHNIDZ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 40.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.50
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Oxypertine?

The IUPAC name of Oxypertine (CID 4640) is 5,6-dimethoxy-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole.

What is the SMILES notation for Oxypertine?

The canonical SMILES for Oxypertine is COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC.

What is the InChIKey of Oxypertine?

The InChIKey is XCWPUUGSGHNIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-17-19(20-15-22(27-2)23(28-3)16-21(20)24-17)9-10-25-11-13-26(14-12-25)18-7-5-4-6-8-18/h4-8,15-16,24H,9-14H2,1-3H3.

What are the key properties of Oxypertine?

Oxypertine has a molecular weight of 379.50 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Oxypertine is sourced from PubChem (CID 4640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4640 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2035 — approved-drug record (CC BY-SA 4.0)

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