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

C33H29F3N2O — CID 11364499

IUPAC2-[6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile
SMILESCCCCCc1c(-c2ccc3cc(OCC#N)ccc3c2)n(Cc2ccccc2C(F)(F)F)c2ccccc12
InChIInChI=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
InChIKeyKTAWQWJVLHAUNO-UHFFFAOYSA-N
MW526.60 g/mol
LogP9.16
Rot. Bonds9

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 Name2-[6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile
PubChem CID11364499
Molecular FormulaC33H29F3N2O
Molecular Weight526.60 g/mol
Exact Mass526.22
IUPAC Name2-[6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile
SMILESCCCCCc1c(-c2ccc3cc(OCC#N)ccc3c2)n(Cc2ccccc2C(F)(F)F)c2ccccc12
InChIInChI=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
InChIKeyKTAWQWJVLHAUNO-UHFFFAOYSA-N
XLogP9.16
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).