3-(2-bromophenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea

C23H25BrFN3O2 — CID 3385320

About 3-(2-bromophenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea

3-(2-bromophenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea (PubChem CID 3385320) has the molecular formula C23H25BrFN3O2 and a molecular weight of 474.37 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea.

Molecular Properties

• Compound Name: 3-(2-bromophenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea
• PubChem CID: 3385320
• Molecular Formula: C23H25BrFN3O2
• Molecular Weight: 474.37 g/mol
• Exact Mass: 473.11
• IUPAC Name: 3-(2-bromophenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea
• SMILES: COCCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)Nc1ccccc1Br
• InChI: InChI=1S/C23H25BrFN3O2/c1-30-14-6-13-28(23(29)26-22-11-3-2-10-21(22)24)17-20-9-5-12-27(20)16-18-7-4-8-19(25)15-18/h2-5,7-12,15H,6,13-14,16-17H2,1H3,(H,26,29)
• InChIKey: JZIPOZLRANOVDQ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.37
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea?

The IUPAC name of 3-(2-bromophenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea (CID 3385320) is 3-(2-bromophenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea.

What is the SMILES notation for 3-(2-bromophenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea?

The canonical SMILES for 3-(2-bromophenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea is COCCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)Nc1ccccc1Br.

What is the InChIKey of 3-(2-bromophenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea?

The InChIKey is JZIPOZLRANOVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrFN3O2/c1-30-14-6-13-28(23(29)26-22-11-3-2-10-21(22)24)17-20-9-5-12-27(20)16-18-7-4-8-19(25)15-18/h2-5,7-12,15H,6,13-14,16-17H2,1H3,(H,26,29).

What are the key properties of 3-(2-bromophenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea?

3-(2-bromophenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea has a molecular weight of 474.37 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-bromophenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea is sourced from PubChem (CID 3385320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).