5-[[3-[2-cyano-2-(4-fluorophenyl)ethenyl]indol-1-yl]methyl]furan-2-carboxylic acid

C23H15FN2O3 — CID 2978456

IUPAC5-[[3-[2-cyano-2-(4-fluorophenyl)ethenyl]indol-1-yl]methyl]furan-2-carboxylic acid
SMILESN#CC(=Cc1cn(Cc2ccc(C(=O)O)o2)c2ccccc12)c1ccc(F)cc1
InChIInChI=1S/C23H15FN2O3/c24-18-7-5-15(6-8-18)16(12-25)11-17-13-26(21-4-2-1-3-20(17)21)14-19-9-10-22(29-19)23(27)28/h1-11,13H,14H2,(H,27,28)
InChIKeyPAMVZUDSKROARJ-UHFFFAOYSA-N
MW386.38 g/mol
LogP5.18
Rot. Bonds5

About 5-[[3-[2-cyano-2-(4-fluorophenyl)ethenyl]indol-1-yl]methyl]furan-2-carboxylic acid

5-[[3-[2-cyano-2-(4-fluorophenyl)ethenyl]indol-1-yl]methyl]furan-2-carboxylic acid (PubChem CID 2978456) has the molecular formula C23H15FN2O3 and a molecular weight of 386.38 g/mol. Its IUPAC name is 5-[[3-[2-cyano-2-(4-fluorophenyl)ethenyl]indol-1-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[2-cyano-2-(4-fluorophenyl)ethenyl]indol-1-yl]methyl]furan-2-carboxylic acid
PubChem CID2978456
Molecular FormulaC23H15FN2O3
Molecular Weight386.38 g/mol
Exact Mass386.11
IUPAC Name5-[[3-[2-cyano-2-(4-fluorophenyl)ethenyl]indol-1-yl]methyl]furan-2-carboxylic acid
SMILESN#CC(=Cc1cn(Cc2ccc(C(=O)O)o2)c2ccccc12)c1ccc(F)cc1
InChIInChI=1S/C23H15FN2O3/c24-18-7-5-15(6-8-18)16(12-25)11-17-13-26(21-4-2-1-3-20(17)21)14-19-9-10-22(29-19)23(27)28/h1-11,13H,14H2,(H,27,28)
InChIKeyPAMVZUDSKROARJ-UHFFFAOYSA-N
XLogP5.18
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.38
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-1-cyano-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethenyl]benzoic acid
CID 2235443
(Z)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 1420794
2-(4-fluorophenyl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 2967378
methyl 5-[[3-[(E)-2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396148
(E)-2-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126395014
methyl 5-[[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396938
4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]benzoic acid
CID 91936956
3-[[3-[2-cyano-2-(4-nitrophenyl)ethenyl]indol-1-yl]methyl]benzoic acid
CID 2952107
(E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 6117816
(E)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]-2-phenylprop-2-enenitrile
CID 126364856
5-[[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 3912807
methyl 5-[[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398465

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2-cyano-2-(4-fluorophenyl)ethenyl]indol-1-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[3-[2-cyano-2-(4-fluorophenyl)ethenyl]indol-1-yl]methyl]furan-2-carboxylic acid (CID 2978456) is 5-[[3-[2-cyano-2-(4-fluorophenyl)ethenyl]indol-1-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[3-[2-cyano-2-(4-fluorophenyl)ethenyl]indol-1-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[3-[2-cyano-2-(4-fluorophenyl)ethenyl]indol-1-yl]methyl]furan-2-carboxylic acid is N#CC(=Cc1cn(Cc2ccc(C(=O)O)o2)c2ccccc12)c1ccc(F)cc1.
What is the InChIKey of 5-[[3-[2-cyano-2-(4-fluorophenyl)ethenyl]indol-1-yl]methyl]furan-2-carboxylic acid?
The InChIKey is PAMVZUDSKROARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN2O3/c24-18-7-5-15(6-8-18)16(12-25)11-17-13-26(21-4-2-1-3-20(17)21)14-19-9-10-22(29-19)23(27)28/h1-11,13H,14H2,(H,27,28).
What are the key properties of 5-[[3-[2-cyano-2-(4-fluorophenyl)ethenyl]indol-1-yl]methyl]furan-2-carboxylic acid?
5-[[3-[2-cyano-2-(4-fluorophenyl)ethenyl]indol-1-yl]methyl]furan-2-carboxylic acid has a molecular weight of 386.38 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[2-cyano-2-(4-fluorophenyl)ethenyl]indol-1-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 2978456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).