2-[6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile

C₃₃H₂₉F₃N₂O — CID 11364499

About 2-[6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile

2-[6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile (PubChem CID 11364499) has the molecular formula C₃₃H₂₉F₃N₂O and a molecular weight of 526.60 g/mol. Its IUPAC name is 2-[6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile.

Molecular Properties

• Compound Name: 2-[6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile
• PubChem CID: 11364499
• Molecular Formula: C₃₃H₂₉F₃N₂O
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.22
• IUPAC Name: 2-[6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile
• SMILES: CCCCCc1c(-c2ccc3cc(OCC#N)ccc3c2)n(Cc2ccccc2C(F)(F)F)c2ccccc12
• InChI: InChI=1S/C33H29F3N2O/c1-2-3-4-11-29-28-10-6-8-13-31(28)38(22-26-9-5-7-12-30(26)33(34,35)36)32(29)25-15-14-24-21-27(39-19-18-37)17-16-23(24)20-25/h5-10,12-17,20-21H,2-4,11,19,22H2,1H3
• InChIKey: KTAWQWJVLHAUNO-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 37.95 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	0
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 2-[6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile?

The IUPAC name of 2-[6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile (CID 11364499) is 2-[6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile.

What is the SMILES notation for 2-[6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile?

The canonical SMILES for 2-[6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile is CCCCCc1c(-c2ccc3cc(OCC#N)ccc3c2)n(Cc2ccccc2C(F)(F)F)c2ccccc12.

What is the InChIKey of 2-[6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile?

The InChIKey is KTAWQWJVLHAUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N2O/c1-2-3-4-11-29-28-10-6-8-13-31(28)38(22-26-9-5-7-12-30(26)33(34,35)36)32(29)25-15-14-24-21-27(39-19-18-37)17-16-23(24)20-25/h5-10,12-17,20-21H,2-4,11,19,22H2,1H3.

What are the key properties of 2-[6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile?

2-[6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile has a molecular weight of 526.60 g/mol, XLogP of 9.16, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile is sourced from PubChem (CID 11364499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11364499 — identifiers, structure, computed properties (public domain)

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