4-[(E)-1-cyano-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethenyl]benzoic acid

C25H17FN2O2 — CID 2235443

IUPAC4-[(E)-1-cyano-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethenyl]benzoic acid
SMILESN#C/C(=C/c1cn(Cc2ccc(F)cc2)c2ccccc12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H17FN2O2/c26-22-11-5-17(6-12-22)15-28-16-21(23-3-1-2-4-24(23)28)13-20(14-27)18-7-9-19(10-8-18)25(29)30/h1-13,16H,15H2,(H,29,30)/b20-13-
InChIKeyOLOACEHRZDHXTE-MOSHPQCFSA-N
MW396.42 g/mol
LogP5.59
Rot. Bonds5

About 4-[(E)-1-cyano-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethenyl]benzoic acid

4-[(E)-1-cyano-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethenyl]benzoic acid (PubChem CID 2235443) has the molecular formula C25H17FN2O2 and a molecular weight of 396.42 g/mol. Its IUPAC name is 4-[(E)-1-cyano-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-1-cyano-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethenyl]benzoic acid
PubChem CID2235443
Molecular FormulaC25H17FN2O2
Molecular Weight396.42 g/mol
Exact Mass396.13
IUPAC Name4-[(E)-1-cyano-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethenyl]benzoic acid
SMILESN#C/C(=C/c1cn(Cc2ccc(F)cc2)c2ccccc12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H17FN2O2/c26-22-11-5-17(6-12-22)15-28-16-21(23-3-1-2-4-24(23)28)13-20(14-27)18-7-9-19(10-8-18)25(29)30/h1-13,16H,15H2,(H,29,30)/b20-13-
InChIKeyOLOACEHRZDHXTE-MOSHPQCFSA-N
XLogP5.59
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.42
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-[2-cyano-2-(4-fluorophenyl)ethenyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 2978456
(Z)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 1420794
4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]benzoic acid
CID 91936956
2-(4-fluorophenyl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 2967378
(E)-2-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126395014
(E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 6117816
3-[[3-[2-cyano-2-(4-nitrophenyl)ethenyl]indol-1-yl]methyl]benzoic acid
CID 2952107
(E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile
CID 21381991
(E)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]-2-phenylprop-2-enenitrile
CID 126364856
(E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 126386716
(E)-2-(4-chlorophenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126005354
methyl 5-[[3-[(E)-2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396148

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-cyano-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-1-cyano-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethenyl]benzoic acid (CID 2235443) is 4-[(E)-1-cyano-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-1-cyano-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-1-cyano-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethenyl]benzoic acid is N#C/C(=C/c1cn(Cc2ccc(F)cc2)c2ccccc12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-1-cyano-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethenyl]benzoic acid?
The InChIKey is OLOACEHRZDHXTE-MOSHPQCFSA-N. The full InChI is InChI=1S/C25H17FN2O2/c26-22-11-5-17(6-12-22)15-28-16-21(23-3-1-2-4-24(23)28)13-20(14-27)18-7-9-19(10-8-18)25(29)30/h1-13,16H,15H2,(H,29,30)/b20-13-.
What are the key properties of 4-[(E)-1-cyano-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethenyl]benzoic acid?
4-[(E)-1-cyano-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethenyl]benzoic acid has a molecular weight of 396.42 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-cyano-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethenyl]benzoic acid is sourced from PubChem (CID 2235443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).