ethyl 2-[3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-butylindolizin-1-yl]acetate

C34H47BrN2O4 — CID 56981274

About ethyl 2-[3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-butylindolizin-1-yl]acetate

ethyl 2-[3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-butylindolizin-1-yl]acetate (PubChem CID 56981274) has the molecular formula C34H47BrN2O4 and a molecular weight of 627.66 g/mol. Its IUPAC name is ethyl 2-[3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-butylindolizin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-butylindolizin-1-yl]acetate
• PubChem CID: 56981274
• Molecular Formula: C34H47BrN2O4
• Molecular Weight: 627.66 g/mol
• Exact Mass: 626.27
• IUPAC Name: ethyl 2-[3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-butylindolizin-1-yl]acetate
• SMILES: CCCCc1c(CC(=O)OCC)c2ccccn2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)c(Br)c1
• InChI: InChI=1S/C34H47BrN2O4/c1-5-9-15-27-28(25-32(38)40-8-4)30-16-12-13-22-37(30)33(27)34(39)26-17-18-31(29(35)24-26)41-23-14-21-36(19-10-6-2)20-11-7-3/h12-13,16-18,22,24H,5-11,14-15,19-21,23,25H2,1-4H3
• InChIKey: FMBKENRQBOTWIA-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.66
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-butylindolizin-1-yl]acetate?

The IUPAC name of ethyl 2-[3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-butylindolizin-1-yl]acetate (CID 56981274) is ethyl 2-[3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-butylindolizin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-butylindolizin-1-yl]acetate?

The canonical SMILES for ethyl 2-[3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-butylindolizin-1-yl]acetate is CCCCc1c(CC(=O)OCC)c2ccccn2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)c(Br)c1.

What is the InChIKey of ethyl 2-[3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-butylindolizin-1-yl]acetate?

The InChIKey is FMBKENRQBOTWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47BrN2O4/c1-5-9-15-27-28(25-32(38)40-8-4)30-16-12-13-22-37(30)33(27)34(39)26-17-18-31(29(35)24-26)41-23-14-21-36(19-10-6-2)20-11-7-3/h12-13,16-18,22,24H,5-11,14-15,19-21,23,25H2,1-4H3.

What are the key properties of ethyl 2-[3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-butylindolizin-1-yl]acetate?

ethyl 2-[3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-butylindolizin-1-yl]acetate has a molecular weight of 627.66 g/mol, XLogP of 8.05, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-butylindolizin-1-yl]acetate is sourced from PubChem (CID 56981274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).