[1-fluoro-1-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]but-3-enyl]phosphonic acid

C23H22FN2O4P — CID 170621200

About [1-fluoro-1-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]but-3-enyl]phosphonic acid

[1-fluoro-1-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]but-3-enyl]phosphonic acid (PubChem CID 170621200) has the molecular formula C23H22FN2O4P and a molecular weight of 440.41 g/mol. Its IUPAC name is [1-fluoro-1-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]but-3-enyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-fluoro-1-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]but-3-enyl]phosphonic acid
• PubChem CID: 170621200
• Molecular Formula: C23H22FN2O4P
• Molecular Weight: 440.41 g/mol
• Exact Mass: 440.13
• IUPAC Name: [1-fluoro-1-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]but-3-enyl]phosphonic acid
• SMILES: C=CCC(F)(c1ccc(Cn2c3ccc(OC)cc3c3ncccc32)cc1)P(=O)(O)O
• InChI: InChI=1S/C23H22FN2O4P/c1-3-12-23(24,31(27,28)29)17-8-6-16(7-9-17)15-26-20-11-10-18(30-2)14-19(20)22-21(26)5-4-13-25-22/h3-11,13-14H,1,12,15H2,2H3,(H2,27,28,29)
• InChIKey: WAOMBUFVKUKYDZ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 84.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.41
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-fluoro-1-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]but-3-enyl]phosphonic acid?

The IUPAC name of [1-fluoro-1-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]but-3-enyl]phosphonic acid (CID 170621200) is [1-fluoro-1-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]but-3-enyl]phosphonic acid.

What is the SMILES notation for [1-fluoro-1-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]but-3-enyl]phosphonic acid?

The canonical SMILES for [1-fluoro-1-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]but-3-enyl]phosphonic acid is C=CCC(F)(c1ccc(Cn2c3ccc(OC)cc3c3ncccc32)cc1)P(=O)(O)O.

What is the InChIKey of [1-fluoro-1-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]but-3-enyl]phosphonic acid?

The InChIKey is WAOMBUFVKUKYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN2O4P/c1-3-12-23(24,31(27,28)29)17-8-6-16(7-9-17)15-26-20-11-10-18(30-2)14-19(20)22-21(26)5-4-13-25-22/h3-11,13-14H,1,12,15H2,2H3,(H2,27,28,29).

What are the key properties of [1-fluoro-1-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]but-3-enyl]phosphonic acid?

[1-fluoro-1-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]but-3-enyl]phosphonic acid has a molecular weight of 440.41 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-fluoro-1-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]but-3-enyl]phosphonic acid is sourced from PubChem (CID 170621200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).