ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]ethenyl]indol-1-yl]acetate

C29H23F3N2O4 — CID 67992425

IUPACethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]ethenyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1ccc2cc(/C=C/c3cccc4c3CN(c3ccc(OC(F)(F)F)cc3)C4=O)ccc21
InChIInChI=1S/C29H23F3N2O4/c1-2-37-27(35)18-33-15-14-21-16-19(7-13-26(21)33)6-8-20-4-3-5-24-25(20)17-34(28(24)36)22-9-11-23(12-10-22)38-29(30,31)32/h3-16H,2,17-18H2,1H3/b8-6+
InChIKeyPPPBUMJJZKAKPZ-SOFGYWHQSA-N
MW520.51 g/mol
LogP6.43
Rot. Bonds7

About ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]ethenyl]indol-1-yl]acetate

ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]ethenyl]indol-1-yl]acetate (PubChem CID 67992425) has the molecular formula C29H23F3N2O4 and a molecular weight of 520.51 g/mol. Its IUPAC name is ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]ethenyl]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]ethenyl]indol-1-yl]acetate
PubChem CID67992425
Molecular FormulaC29H23F3N2O4
Molecular Weight520.51 g/mol
Exact Mass520.16
IUPAC Nameethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]ethenyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1ccc2cc(/C=C/c3cccc4c3CN(c3ccc(OC(F)(F)F)cc3)C4=O)ccc21
InChIInChI=1S/C29H23F3N2O4/c1-2-37-27(35)18-33-15-14-21-16-19(7-13-26(21)33)6-8-20-4-3-5-24-25(20)17-34(28(24)36)22-9-11-23(12-10-22)38-29(30,31)32/h3-16H,2,17-18H2,1H3/b8-6+
InChIKeyPPPBUMJJZKAKPZ-SOFGYWHQSA-N
XLogP6.43
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.51
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate
CID 67992529
ethyl 2-[5-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate
CID 67992544
dimethyl 2-methylbenzene-1,3-dicarboxylate;methyl 1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindole-4-carboxylate
CID 158821737
ethyl 2-[5-[3-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 67992437
ethyl 2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate
CID 68826126
ethyl 4-(5-methoxyindol-1-yl)-3-oxobutanoate
CID 63899069
ethyl 4-(5-ethoxyindol-1-yl)-3-oxobutanoate
CID 80649255
ethyl 2-[6-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate
CID 68822721
ethyl (E)-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate
CID 67044953
methyl 2-(5-formylindol-1-yl)acetate
CID 102910523
ethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 75864718
methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindole-4-carboxylate
CID 67992519

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]ethenyl]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]ethenyl]indol-1-yl]acetate (CID 67992425) is ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]ethenyl]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]ethenyl]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]ethenyl]indol-1-yl]acetate is CCOC(=O)Cn1ccc2cc(/C=C/c3cccc4c3CN(c3ccc(OC(F)(F)F)cc3)C4=O)ccc21.
What is the InChIKey of ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]ethenyl]indol-1-yl]acetate?
The InChIKey is PPPBUMJJZKAKPZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C29H23F3N2O4/c1-2-37-27(35)18-33-15-14-21-16-19(7-13-26(21)33)6-8-20-4-3-5-24-25(20)17-34(28(24)36)22-9-11-23(12-10-22)38-29(30,31)32/h3-16H,2,17-18H2,1H3/b8-6+.
What are the key properties of ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]ethenyl]indol-1-yl]acetate?
ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]ethenyl]indol-1-yl]acetate has a molecular weight of 520.51 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]ethenyl]indol-1-yl]acetate is sourced from PubChem (CID 67992425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).