[4-[(5-fluoro-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone

C26H22F2N4O3 — CID 135922027

About [4-[(5-fluoro-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone

[4-[(5-fluoro-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone (PubChem CID 135922027) has the molecular formula C26H22F2N4O3 and a molecular weight of 476.48 g/mol. Its IUPAC name is [4-[(5-fluoro-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[(5-fluoro-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone
• PubChem CID: 135922027
• Molecular Formula: C26H22F2N4O3
• Molecular Weight: 476.48 g/mol
• Exact Mass: 476.17
• IUPAC Name: [4-[(5-fluoro-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone
• SMILES: O=C(c1ccc(/N=N/c2c(O)[nH]c3ccc(F)cc23)cc1)N1CCCC1COc1ccc(F)cc1
• InChI: InChI=1S/C26H22F2N4O3/c27-17-5-10-21(11-6-17)35-15-20-2-1-13-32(20)26(34)16-3-8-19(9-4-16)30-31-24-22-14-18(28)7-12-23(22)29-25(24)33/h3-12,14,20,29,33H,1-2,13,15H2/b31-30+
• InChIKey: ZZIWFQSSTOISNJ-NVQSTNCTSA-N
• XLogP: 6.25
• TPSA: 90.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.48
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(5-fluoro-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone?

The IUPAC name of [4-[(5-fluoro-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone (CID 135922027) is [4-[(5-fluoro-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for [4-[(5-fluoro-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for [4-[(5-fluoro-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone is O=C(c1ccc(/N=N/c2c(O)[nH]c3ccc(F)cc23)cc1)N1CCCC1COc1ccc(F)cc1.

What is the InChIKey of [4-[(5-fluoro-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone?

The InChIKey is ZZIWFQSSTOISNJ-NVQSTNCTSA-N. The full InChI is InChI=1S/C26H22F2N4O3/c27-17-5-10-21(11-6-17)35-15-20-2-1-13-32(20)26(34)16-3-8-19(9-4-16)30-31-24-22-14-18(28)7-12-23(22)29-25(24)33/h3-12,14,20,29,33H,1-2,13,15H2/b31-30+.

What are the key properties of [4-[(5-fluoro-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone?

[4-[(5-fluoro-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 476.48 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5-fluoro-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 135922027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).