2-[4-[[5-butoxy-3-fluoro-2-(4-methoxyphenyl)indol-1-yl]methyl]phenyl]ethanol

C₂₈H₃₀FNO₃ — CID 155635050

About 2-[4-[[5-butoxy-3-fluoro-2-(4-methoxyphenyl)indol-1-yl]methyl]phenyl]ethanol

2-[4-[[5-butoxy-3-fluoro-2-(4-methoxyphenyl)indol-1-yl]methyl]phenyl]ethanol (PubChem CID 155635050) has the molecular formula C₂₈H₃₀FNO₃ and a molecular weight of 447.55 g/mol. Its IUPAC name is 2-[4-[[5-butoxy-3-fluoro-2-(4-methoxyphenyl)indol-1-yl]methyl]phenyl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[[5-butoxy-3-fluoro-2-(4-methoxyphenyl)indol-1-yl]methyl]phenyl]ethanol
• PubChem CID: 155635050
• Molecular Formula: C₂₈H₃₀FNO₃
• Molecular Weight: 447.55 g/mol
• Exact Mass: 447.22
• IUPAC Name: 2-[4-[[5-butoxy-3-fluoro-2-(4-methoxyphenyl)indol-1-yl]methyl]phenyl]ethanol
• SMILES: CCCCOc1ccc2c(c1)c(F)c(-c1ccc(OC)cc1)n2Cc1ccc(CCO)cc1
• InChI: InChI=1S/C28H30FNO3/c1-3-4-17-33-24-13-14-26-25(18-24)27(29)28(22-9-11-23(32-2)12-10-22)30(26)19-21-7-5-20(6-8-21)15-16-31/h5-14,18,31H,3-4,15-17,19H2,1-2H3
• InChIKey: ZMCVPJVDAXEMSL-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 43.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.55
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-butoxy-3-fluoro-2-(4-methoxyphenyl)indol-1-yl]methyl]phenyl]ethanol?

The IUPAC name of 2-[4-[[5-butoxy-3-fluoro-2-(4-methoxyphenyl)indol-1-yl]methyl]phenyl]ethanol (CID 155635050) is 2-[4-[[5-butoxy-3-fluoro-2-(4-methoxyphenyl)indol-1-yl]methyl]phenyl]ethanol.

What is the SMILES notation for 2-[4-[[5-butoxy-3-fluoro-2-(4-methoxyphenyl)indol-1-yl]methyl]phenyl]ethanol?

The canonical SMILES for 2-[4-[[5-butoxy-3-fluoro-2-(4-methoxyphenyl)indol-1-yl]methyl]phenyl]ethanol is CCCCOc1ccc2c(c1)c(F)c(-c1ccc(OC)cc1)n2Cc1ccc(CCO)cc1.

What is the InChIKey of 2-[4-[[5-butoxy-3-fluoro-2-(4-methoxyphenyl)indol-1-yl]methyl]phenyl]ethanol?

The InChIKey is ZMCVPJVDAXEMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO3/c1-3-4-17-33-24-13-14-26-25(18-24)27(29)28(22-9-11-23(32-2)12-10-22)30(26)19-21-7-5-20(6-8-21)15-16-31/h5-14,18,31H,3-4,15-17,19H2,1-2H3.

What are the key properties of 2-[4-[[5-butoxy-3-fluoro-2-(4-methoxyphenyl)indol-1-yl]methyl]phenyl]ethanol?

2-[4-[[5-butoxy-3-fluoro-2-(4-methoxyphenyl)indol-1-yl]methyl]phenyl]ethanol has a molecular weight of 447.55 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-butoxy-3-fluoro-2-(4-methoxyphenyl)indol-1-yl]methyl]phenyl]ethanol is sourced from PubChem (CID 155635050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155635050 — identifiers, structure, computed properties (public domain)

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