Carvedilol

C₂₄H₂₆N₂O₄ — CID 2585

About Carvedilol

Carvedilol (PubChem CID 2585) has the molecular formula C₂₄H₂₆N₂O₄ and a molecular weight of 406.48 g/mol. Its IUPAC name is 1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol.

Molecular Properties

• Compound Name: Carvedilol
• PubChem CID: 2585
• Molecular Formula: C₂₄H₂₆N₂O₄
• Molecular Weight: 406.48 g/mol
• Exact Mass: 406.19
• IUPAC Name: 1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
• SMILES: COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
• InChI: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
• InChIKey: OGHNVEJMJSYVRP-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 75.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.48
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Carvedilol?

The IUPAC name of Carvedilol (CID 2585) is 1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol.

What is the SMILES notation for Carvedilol?

The canonical SMILES for Carvedilol is COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.

What is the InChIKey of Carvedilol?

The InChIKey is OGHNVEJMJSYVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3.

What are the key properties of Carvedilol?

Carvedilol has a molecular weight of 406.48 g/mol, XLogP of 3.74, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Carvedilol is sourced from PubChem (CID 2585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2585 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 522 — approved-drug record (CC BY-SA 4.0)

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