6-fluoro-5-[3-[5-(1-hydroxy-1-phenylethyl)-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylic acid

C26H20FN3O4 — CID 167504544

IUPAC6-fluoro-5-[3-[5-(1-hydroxy-1-phenylethyl)-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylic acid
SMILESCC(O)(c1ccccc1)c1cnc(-c2cccc(Oc3c(F)cc4[nH]ccc4c3C(=O)O)c2)[nH]1
InChIInChI=1S/C26H20FN3O4/c1-26(33,16-7-3-2-4-8-16)21-14-29-24(30-21)15-6-5-9-17(12-15)34-23-19(27)13-20-18(10-11-28-20)22(23)25(31)32/h2-14,28,33H,1H3,(H,29,30)(H,31,32)
InChIKeyVOMRMJSHFNLYLJ-UHFFFAOYSA-N
MW457.46 g/mol
LogP5.44
Rot. Bonds6

About 6-fluoro-5-[3-[5-(1-hydroxy-1-phenylethyl)-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylic acid

6-fluoro-5-[3-[5-(1-hydroxy-1-phenylethyl)-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylic acid (PubChem CID 167504544) has the molecular formula C26H20FN3O4 and a molecular weight of 457.46 g/mol. Its IUPAC name is 6-fluoro-5-[3-[5-(1-hydroxy-1-phenylethyl)-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-5-[3-[5-(1-hydroxy-1-phenylethyl)-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylic acid
PubChem CID167504544
Molecular FormulaC26H20FN3O4
Molecular Weight457.46 g/mol
Exact Mass457.14
IUPAC Name6-fluoro-5-[3-[5-(1-hydroxy-1-phenylethyl)-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylic acid
SMILESCC(O)(c1ccccc1)c1cnc(-c2cccc(Oc3c(F)cc4[nH]ccc4c3C(=O)O)c2)[nH]1
InChIInChI=1S/C26H20FN3O4/c1-26(33,16-7-3-2-4-8-16)21-14-29-24(30-21)15-6-5-9-17(12-15)34-23-19(27)13-20-18(10-11-28-20)22(23)25(31)32/h2-14,28,33H,1H3,(H,29,30)(H,31,32)
InChIKeyVOMRMJSHFNLYLJ-UHFFFAOYSA-N
XLogP5.44
TPSA111.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[3-[5-(1-hydroxy-1-phenylethyl)-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylic acid?
The IUPAC name of 6-fluoro-5-[3-[5-(1-hydroxy-1-phenylethyl)-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylic acid (CID 167504544) is 6-fluoro-5-[3-[5-(1-hydroxy-1-phenylethyl)-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylic acid.
What is the SMILES notation for 6-fluoro-5-[3-[5-(1-hydroxy-1-phenylethyl)-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylic acid?
The canonical SMILES for 6-fluoro-5-[3-[5-(1-hydroxy-1-phenylethyl)-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylic acid is CC(O)(c1ccccc1)c1cnc(-c2cccc(Oc3c(F)cc4[nH]ccc4c3C(=O)O)c2)[nH]1.
What is the InChIKey of 6-fluoro-5-[3-[5-(1-hydroxy-1-phenylethyl)-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylic acid?
The InChIKey is VOMRMJSHFNLYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O4/c1-26(33,16-7-3-2-4-8-16)21-14-29-24(30-21)15-6-5-9-17(12-15)34-23-19(27)13-20-18(10-11-28-20)22(23)25(31)32/h2-14,28,33H,1H3,(H,29,30)(H,31,32).
What are the key properties of 6-fluoro-5-[3-[5-(1-hydroxy-1-phenylethyl)-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylic acid?
6-fluoro-5-[3-[5-(1-hydroxy-1-phenylethyl)-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylic acid has a molecular weight of 457.46 g/mol, XLogP of 5.44, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[3-[5-(1-hydroxy-1-phenylethyl)-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylic acid is sourced from PubChem (CID 167504544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).