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

C33H28BrF3N2O — CID 22327347

IUPAC2-[1-bromo-6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile
SMILESCCCCCc1c(-c2ccc3c(Br)c(OCC#N)ccc3c2)n(Cc2ccccc2C(F)(F)F)c2ccccc12
InChIInChI=1S/C33H28BrF3N2O/c1-2-3-4-11-27-26-10-6-8-13-29(26)39(21-24-9-5-7-12-28(24)33(35,36)37)32(27)23-14-16-25-22(20-23)15-17-30(31(25)34)40-19-18-38/h5-10,12-17,20H,2-4,11,19,21H2,1H3
InChIKeyVRUHSWDWWOSWGC-UHFFFAOYSA-N
MW605.50 g/mol
LogP9.93
Rot. Bonds9

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

2-[1-bromo-6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile (PubChem CID 22327347) has the molecular formula C33H28BrF3N2O and a molecular weight of 605.50 g/mol. Its IUPAC name is 2-[1-bromo-6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[1-bromo-6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile
PubChem CID22327347
Molecular FormulaC33H28BrF3N2O
Molecular Weight605.50 g/mol
Exact Mass604.13
IUPAC Name2-[1-bromo-6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile
SMILESCCCCCc1c(-c2ccc3c(Br)c(OCC#N)ccc3c2)n(Cc2ccccc2C(F)(F)F)c2ccccc12
InChIInChI=1S/C33H28BrF3N2O/c1-2-3-4-11-27-26-10-6-8-13-29(26)39(21-24-9-5-7-12-28(24)33(35,36)37)32(27)23-14-16-25-22(20-23)15-17-30(31(25)34)40-19-18-38/h5-10,12-17,20H,2-4,11,19,21H2,1H3
InChIKeyVRUHSWDWWOSWGC-UHFFFAOYSA-N
XLogP9.93
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.50
LogP ≤ 59.93
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-[1-bromo-6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile?
The IUPAC name of 2-[1-bromo-6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile (CID 22327347) is 2-[1-bromo-6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile.
What is the SMILES notation for 2-[1-bromo-6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile?
The canonical SMILES for 2-[1-bromo-6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile is CCCCCc1c(-c2ccc3c(Br)c(OCC#N)ccc3c2)n(Cc2ccccc2C(F)(F)F)c2ccccc12.
What is the InChIKey of 2-[1-bromo-6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile?
The InChIKey is VRUHSWDWWOSWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BrF3N2O/c1-2-3-4-11-27-26-10-6-8-13-29(26)39(21-24-9-5-7-12-28(24)33(35,36)37)32(27)23-14-16-25-22(20-23)15-17-30(31(25)34)40-19-18-38/h5-10,12-17,20H,2-4,11,19,21H2,1H3.
What are the key properties of 2-[1-bromo-6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile?
2-[1-bromo-6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile has a molecular weight of 605.50 g/mol, XLogP of 9.93, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-6-[3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-2-yl]naphthalen-2-yl]oxyacetonitrile is sourced from PubChem (CID 22327347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).