Proglumetacin

C₄₆H₅₈ClN₅O₈ — CID 4921

About Proglumetacin

Proglumetacin (PubChem CID 4921) has the molecular formula C₄₆H₅₈ClN₅O₈ and a molecular weight of 844.45 g/mol. Its IUPAC name is 3-[4-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl]piperazin-1-yl]propyl 4-benzamido-5-(dipropylamino)-5-oxopentanoate.

Molecular Properties

• Compound Name: Proglumetacin
• PubChem CID: 4921
• Molecular Formula: C₄₆H₅₈ClN₅O₈
• Molecular Weight: 844.45 g/mol
• Exact Mass: 843.40
• IUPAC Name: 3-[4-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl]piperazin-1-yl]propyl 4-benzamido-5-(dipropylamino)-5-oxopentanoate
• SMILES: CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1
• InChI: InChI=1S/C46H58ClN5O8/c1-5-21-51(22-6-2)46(57)40(48-44(55)34-11-8-7-9-12-34)18-20-42(53)59-29-10-23-49-24-26-50(27-25-49)28-30-60-43(54)32-38-33(3)52(41-19-17-37(58-4)31-39(38)41)45(56)35-13-15-36(47)16-14-35/h7-9,11-17,19,31,40H,5-6,10,18,20-30,32H2,1-4H3,(H,48,55)
• InChIKey: PTXGHCGBYMQQIG-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 139.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.45
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Proglumetacin?

The IUPAC name of Proglumetacin (CID 4921) is 3-[4-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl]piperazin-1-yl]propyl 4-benzamido-5-(dipropylamino)-5-oxopentanoate.

What is the SMILES notation for Proglumetacin?

The canonical SMILES for Proglumetacin is CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1.

What is the InChIKey of Proglumetacin?

The InChIKey is PTXGHCGBYMQQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58ClN5O8/c1-5-21-51(22-6-2)46(57)40(48-44(55)34-11-8-7-9-12-34)18-20-42(53)59-29-10-23-49-24-26-50(27-25-49)28-30-60-43(54)32-38-33(3)52(41-19-17-37(58-4)31-39(38)41)45(56)35-13-15-36(47)16-14-35/h7-9,11-17,19,31,40H,5-6,10,18,20-30,32H2,1-4H3,(H,48,55).

What are the key properties of Proglumetacin?

Proglumetacin has a molecular weight of 844.45 g/mol, XLogP of 6.16, 21 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Proglumetacin is sourced from PubChem (CID 4921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4921 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2280 — approved-drug record (CC BY-SA 4.0)

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