N-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine

C₃₁H₃₇FN₂O₂ — CID 155635089

About N-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine

N-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine (PubChem CID 155635089) has the molecular formula C₃₁H₃₇FN₂O₂ and a molecular weight of 488.65 g/mol. Its IUPAC name is N-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine.

Molecular Properties

• Compound Name: N-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine
• PubChem CID: 155635089
• Molecular Formula: C₃₁H₃₇FN₂O₂
• Molecular Weight: 488.65 g/mol
• Exact Mass: 488.28
• IUPAC Name: N-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine
• SMILES: CCCCOc1ccc2c(c1)c(F)c(-c1ccccc1OC)n2Cc1ccc(CCNCCC)cc1
• InChI: InChI=1S/C31H37FN2O2/c1-4-6-20-36-25-15-16-28-27(21-25)30(32)31(26-9-7-8-10-29(26)35-3)34(28)22-24-13-11-23(12-14-24)17-19-33-18-5-2/h7-16,21,33H,4-6,17-20,22H2,1-3H3
• InChIKey: FYCCXDXSMCGVIT-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 35.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.65
LogP ≤ 5	7.23
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 N-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine?

The IUPAC name of N-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine (CID 155635089) is N-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine.

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

The canonical SMILES for N-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine is CCCCOc1ccc2c(c1)c(F)c(-c1ccccc1OC)n2Cc1ccc(CCNCCC)cc1.

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

The InChIKey is FYCCXDXSMCGVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O2/c1-4-6-20-36-25-15-16-28-27(21-25)30(32)31(26-9-7-8-10-29(26)35-3)34(28)22-24-13-11-23(12-14-24)17-19-33-18-5-2/h7-16,21,33H,4-6,17-20,22H2,1-3H3.

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

N-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine has a molecular weight of 488.65 g/mol, XLogP of 7.23, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 155635089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155635089 — identifiers, structure, computed properties (public domain)

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