2-[3-[[2-(4-cyanophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

C25H19FN2O3 — CID 67159757

IUPAC2-[3-[[2-(4-cyanophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2Oc2ccc(C#N)cc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C25H19FN2O3/c1-16-21(22-13-19(26)8-11-23(22)28(16)15-25(29)30)12-18-4-2-3-5-24(18)31-20-9-6-17(14-27)7-10-20/h2-11,13H,12,15H2,1H3,(H,29,30)
InChIKeyJLWHNIVAJGRXQH-UHFFFAOYSA-N
MW414.44 g/mol
LogP5.43
Rot. Bonds6

About 2-[3-[[2-(4-cyanophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

2-[3-[[2-(4-cyanophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 67159757) has the molecular formula C25H19FN2O3 and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-[3-[[2-(4-cyanophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(4-cyanophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
PubChem CID67159757
Molecular FormulaC25H19FN2O3
Molecular Weight414.44 g/mol
Exact Mass414.14
IUPAC Name2-[3-[[2-(4-cyanophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2Oc2ccc(C#N)cc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C25H19FN2O3/c1-16-21(22-13-19(26)8-11-23(22)28(16)15-25(29)30)12-18-4-2-3-5-24(18)31-20-9-6-17(14-27)7-10-20/h2-11,13H,12,15H2,1H3,(H,29,30)
InChIKeyJLWHNIVAJGRXQH-UHFFFAOYSA-N
XLogP5.43
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.44
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(4-cyanophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[2-(4-cyanophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (CID 67159757) is 2-[3-[[2-(4-cyanophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(4-cyanophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[2-(4-cyanophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1c(Cc2ccccc2Oc2ccc(C#N)cc2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[[2-(4-cyanophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The InChIKey is JLWHNIVAJGRXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O3/c1-16-21(22-13-19(26)8-11-23(22)28(16)15-25(29)30)12-18-4-2-3-5-24(18)31-20-9-6-17(14-27)7-10-20/h2-11,13H,12,15H2,1H3,(H,29,30).
What are the key properties of 2-[3-[[2-(4-cyanophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
2-[3-[[2-(4-cyanophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 414.44 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(4-cyanophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 67159757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).