ethyl 2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate

C24H22F3NO4 — CID 68826126

IUPACethyl 2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate
SMILESCCOC(=O)Cn1ccc2ccc(OCCCC#Cc3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C24H22F3NO4/c1-2-30-23(29)17-28-14-13-19-9-12-21(16-22(19)28)31-15-5-3-4-6-18-7-10-20(11-8-18)32-24(25,26)27/h7-14,16H,2-3,5,15,17H2,1H3
InChIKeyODDKQLWTKLNVBM-UHFFFAOYSA-N
MW445.44 g/mol
LogP5.31
Rot. Bonds8

About ethyl 2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate

ethyl 2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate (PubChem CID 68826126) has the molecular formula C24H22F3NO4 and a molecular weight of 445.44 g/mol. Its IUPAC name is ethyl 2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate
PubChem CID68826126
Molecular FormulaC24H22F3NO4
Molecular Weight445.44 g/mol
Exact Mass445.15
IUPAC Nameethyl 2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate
SMILESCCOC(=O)Cn1ccc2ccc(OCCCC#Cc3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C24H22F3NO4/c1-2-30-23(29)17-28-14-13-19-9-12-21(16-22(19)28)31-15-5-3-4-6-18-7-10-20(11-8-18)32-24(25,26)27/h7-14,16H,2-3,5,15,17H2,1H3
InChIKeyODDKQLWTKLNVBM-UHFFFAOYSA-N
XLogP5.31
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[6-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate
CID 68822721
ethyl 2-(6-carbamimidoylindol-1-yl)acetate;2,2,2-trifluoroacetic acid
CID 159826725
2-methyl-2-[2-methyl-4-[4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]phenoxy]propanoic acid
CID 11618671
ethyl 4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]but-3-ynoate
CID 170472232
2-methyl-6-[4-(trifluoromethoxy)phenyl]hex-5-yn-2-ol
CID 69465122
[4-[2-(4-butoxyphenyl)ethynyl]phenyl] 4-(trifluoromethoxy)benzoate
CID 102146426
ethyl 4-(5-ethoxyindol-1-yl)-3-oxobutanoate
CID 80649255
ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]ethenyl]indol-1-yl]acetate
CID 67992425
2-[6-[[6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]indol-1-yl]acetic acid
CID 11214389
ethyl 2-[4-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]-2-methylphenoxy]-2-methylpropanoate
CID 69458460
ethyl 2-[6-[(cyclopropylamino)methyl]indol-1-yl]acetate
CID 102916947
tert-butyl 2-[6-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetate
CID 69280492

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate (CID 68826126) is ethyl 2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate is CCOC(=O)Cn1ccc2ccc(OCCCC#Cc3ccc(OC(F)(F)F)cc3)cc21.
What is the InChIKey of ethyl 2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate?
The InChIKey is ODDKQLWTKLNVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO4/c1-2-30-23(29)17-28-14-13-19-9-12-21(16-22(19)28)31-15-5-3-4-6-18-7-10-20(11-8-18)32-24(25,26)27/h7-14,16H,2-3,5,15,17H2,1H3.
What are the key properties of ethyl 2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate?
ethyl 2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate has a molecular weight of 445.44 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate is sourced from PubChem (CID 68826126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).