5-[[5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6-methyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C26H22FN3O4 — CID 143950273

About 5-[[5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6-methyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6-methyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 143950273) has the molecular formula C26H22FN3O4 and a molecular weight of 459.48 g/mol. Its IUPAC name is 5-[[5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6-methyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 5-[[5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6-methyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
• PubChem CID: 143950273
• Molecular Formula: C26H22FN3O4
• Molecular Weight: 459.48 g/mol
• Exact Mass: 459.16
• IUPAC Name: 5-[[5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6-methyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
• SMILES: Cc1ccc(Oc2nc3cc(-c4cc5ccn(CCO)c5cc4F)c(C)cc3[nH]2)cc1C(=O)O
• InChI: InChI=1S/C26H22FN3O4/c1-14-3-4-17(11-19(14)25(32)33)34-26-28-22-9-15(2)18(12-23(22)29-26)20-10-16-5-6-30(7-8-31)24(16)13-21(20)27/h3-6,9-13,31H,7-8H2,1-2H3,(H,28,29)(H,32,33)
• InChIKey: JRPCWRJKBHNNJX-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 100.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.48
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6-methyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The IUPAC name of 5-[[5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6-methyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 143950273) is 5-[[5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6-methyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

What is the SMILES notation for 5-[[5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6-methyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The canonical SMILES for 5-[[5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6-methyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(-c4cc5ccn(CCO)c5cc4F)c(C)cc3[nH]2)cc1C(=O)O.

What is the InChIKey of 5-[[5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6-methyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The InChIKey is JRPCWRJKBHNNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4/c1-14-3-4-17(11-19(14)25(32)33)34-26-28-22-9-15(2)18(12-23(22)29-26)20-10-16-5-6-30(7-8-31)24(16)13-21(20)27/h3-6,9-13,31H,7-8H2,1-2H3,(H,28,29)(H,32,33).

What are the key properties of 5-[[5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6-methyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

5-[[5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6-methyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 459.48 g/mol, XLogP of 5.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-6-methyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 143950273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).