methyl 5-[[3-[(E)-2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]methyl]furan-2-carboxylate

C25H17F3N2O3 — CID 126396148

IUPACmethyl 5-[[3-[(E)-2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cc(/C=C(/C#N)c3ccc(C(F)(F)F)cc3)c3ccccc32)o1
InChIInChI=1S/C25H17F3N2O3/c1-32-24(31)23-11-10-20(33-23)15-30-14-18(21-4-2-3-5-22(21)30)12-17(13-29)16-6-8-19(9-7-16)25(26,27)28/h2-12,14H,15H2,1H3/b17-12-
InChIKeyIXQZXVUCZFBLHO-ATVHPVEESA-N
MW450.42 g/mol
LogP6.15
Rot. Bonds5

About methyl 5-[[3-[(E)-2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]methyl]furan-2-carboxylate

methyl 5-[[3-[(E)-2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]methyl]furan-2-carboxylate (PubChem CID 126396148) has the molecular formula C25H17F3N2O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is methyl 5-[[3-[(E)-2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-[(E)-2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]methyl]furan-2-carboxylate
PubChem CID126396148
Molecular FormulaC25H17F3N2O3
Molecular Weight450.42 g/mol
Exact Mass450.12
IUPAC Namemethyl 5-[[3-[(E)-2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cc(/C=C(/C#N)c3ccc(C(F)(F)F)cc3)c3ccccc32)o1
InChIInChI=1S/C25H17F3N2O3/c1-32-24(31)23-11-10-20(33-23)15-30-14-18(21-4-2-3-5-22(21)30)12-17(13-29)16-6-8-19(9-7-16)25(26,27)28/h2-12,14H,15H2,1H3/b17-12-
InChIKeyIXQZXVUCZFBLHO-ATVHPVEESA-N
XLogP6.15
TPSA68.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.42
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[[3-[(E)-2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396938
5-[[3-[2-cyano-2-(4-fluorophenyl)ethenyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 2978456
2-[3-[2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]acetamide
CID 3604032
methyl 5-[[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398465
4-[(E)-1-cyano-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethenyl]benzoic acid
CID 2235443
methyl 5-[[3-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126395958
methyl 5-[[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396680
2-(4-fluorophenyl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 2967378
(Z)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 1420794
methyl 5-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396981
3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-thiophen-3-ylprop-2-enenitrile
CID 91231014
3-[[3-[2-cyano-2-(4-nitrophenyl)ethenyl]indol-1-yl]methyl]benzoic acid
CID 2952107

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-[(E)-2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[3-[(E)-2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]methyl]furan-2-carboxylate (CID 126396148) is methyl 5-[[3-[(E)-2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-[(E)-2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[3-[(E)-2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(Cn2cc(/C=C(/C#N)c3ccc(C(F)(F)F)cc3)c3ccccc32)o1.
What is the InChIKey of methyl 5-[[3-[(E)-2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]methyl]furan-2-carboxylate?
The InChIKey is IXQZXVUCZFBLHO-ATVHPVEESA-N. The full InChI is InChI=1S/C25H17F3N2O3/c1-32-24(31)23-11-10-20(33-23)15-30-14-18(21-4-2-3-5-22(21)30)12-17(13-29)16-6-8-19(9-7-16)25(26,27)28/h2-12,14H,15H2,1H3/b17-12-.
What are the key properties of methyl 5-[[3-[(E)-2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[3-[(E)-2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]methyl]furan-2-carboxylate has a molecular weight of 450.42 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-[(E)-2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126396148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).