[3-bromo-4-[3-(dibutylamino)propoxy]phenyl]-(1-methoxy-2-phenylindolizin-3-yl)methanone

C33H39BrN2O3 — CID 13069439

About [3-bromo-4-[3-(dibutylamino)propoxy]phenyl]-(1-methoxy-2-phenylindolizin-3-yl)methanone

[3-bromo-4-[3-(dibutylamino)propoxy]phenyl]-(1-methoxy-2-phenylindolizin-3-yl)methanone (PubChem CID 13069439) has the molecular formula C33H39BrN2O3 and a molecular weight of 591.59 g/mol. Its IUPAC name is [3-bromo-4-[3-(dibutylamino)propoxy]phenyl]-(1-methoxy-2-phenylindolizin-3-yl)methanone.

Molecular Properties

• Compound Name: [3-bromo-4-[3-(dibutylamino)propoxy]phenyl]-(1-methoxy-2-phenylindolizin-3-yl)methanone
• PubChem CID: 13069439
• Molecular Formula: C33H39BrN2O3
• Molecular Weight: 591.59 g/mol
• Exact Mass: 590.21
• IUPAC Name: [3-bromo-4-[3-(dibutylamino)propoxy]phenyl]-(1-methoxy-2-phenylindolizin-3-yl)methanone
• SMILES: CCCCN(CCCC)CCCOc1ccc(C(=O)c2c(-c3ccccc3)c(OC)c3ccccn23)cc1Br
• InChI: InChI=1S/C33H39BrN2O3/c1-4-6-19-35(20-7-5-2)21-13-23-39-29-18-17-26(24-27(29)34)32(37)31-30(25-14-9-8-10-15-25)33(38-3)28-16-11-12-22-36(28)31/h8-12,14-18,22,24H,4-7,13,19-21,23H2,1-3H3
• InChIKey: BCHWHEFBZLQNDF-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 43.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.59
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	0
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 [3-bromo-4-[3-(dibutylamino)propoxy]phenyl]-(1-methoxy-2-phenylindolizin-3-yl)methanone?

The IUPAC name of [3-bromo-4-[3-(dibutylamino)propoxy]phenyl]-(1-methoxy-2-phenylindolizin-3-yl)methanone (CID 13069439) is [3-bromo-4-[3-(dibutylamino)propoxy]phenyl]-(1-methoxy-2-phenylindolizin-3-yl)methanone.

What is the SMILES notation for [3-bromo-4-[3-(dibutylamino)propoxy]phenyl]-(1-methoxy-2-phenylindolizin-3-yl)methanone?

The canonical SMILES for [3-bromo-4-[3-(dibutylamino)propoxy]phenyl]-(1-methoxy-2-phenylindolizin-3-yl)methanone is CCCCN(CCCC)CCCOc1ccc(C(=O)c2c(-c3ccccc3)c(OC)c3ccccn23)cc1Br.

What is the InChIKey of [3-bromo-4-[3-(dibutylamino)propoxy]phenyl]-(1-methoxy-2-phenylindolizin-3-yl)methanone?

The InChIKey is BCHWHEFBZLQNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39BrN2O3/c1-4-6-19-35(20-7-5-2)21-13-23-39-29-18-17-26(24-27(29)34)32(37)31-30(25-14-9-8-10-15-25)33(38-3)28-16-11-12-22-36(28)31/h8-12,14-18,22,24H,4-7,13,19-21,23H2,1-3H3.

What are the key properties of [3-bromo-4-[3-(dibutylamino)propoxy]phenyl]-(1-methoxy-2-phenylindolizin-3-yl)methanone?

[3-bromo-4-[3-(dibutylamino)propoxy]phenyl]-(1-methoxy-2-phenylindolizin-3-yl)methanone has a molecular weight of 591.59 g/mol, XLogP of 8.28, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-bromo-4-[3-(dibutylamino)propoxy]phenyl]-(1-methoxy-2-phenylindolizin-3-yl)methanone is sourced from PubChem (CID 13069439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).