(2R)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid

C27H24F3NO5 — CID 10413600

About (2R)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid

(2R)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 10413600) has the molecular formula C27H24F3NO5 and a molecular weight of 499.49 g/mol. Its IUPAC name is (2R)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
• PubChem CID: 10413600
• Molecular Formula: C27H24F3NO5
• Molecular Weight: 499.49 g/mol
• Exact Mass: 499.16
• IUPAC Name: (2R)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
• SMILES: COc1ccc(-c2c(C)n(Cc3cccc(O[C@H](C)C(=O)O)c3)c3cccc(OC(F)(F)F)c23)cc1
• InChI: InChI=1S/C27H24F3NO5/c1-16-24(19-10-12-20(34-3)13-11-19)25-22(8-5-9-23(25)36-27(28,29)30)31(16)15-18-6-4-7-21(14-18)35-17(2)26(32)33/h4-14,17H,15H2,1-3H3,(H,32,33)/t17-/m1/s1
• InChIKey: JZRJHYFPUFMUCA-QGZVFWFLSA-N
• XLogP: 6.42
• TPSA: 69.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.49
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid?

The IUPAC name of (2R)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid (CID 10413600) is (2R)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid.

What is the SMILES notation for (2R)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid?

The canonical SMILES for (2R)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid is COc1ccc(-c2c(C)n(Cc3cccc(O[C@H](C)C(=O)O)c3)c3cccc(OC(F)(F)F)c23)cc1.

What is the InChIKey of (2R)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid?

The InChIKey is JZRJHYFPUFMUCA-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H24F3NO5/c1-16-24(19-10-12-20(34-3)13-11-19)25-22(8-5-9-23(25)36-27(28,29)30)31(16)15-18-6-4-7-21(14-18)35-17(2)26(32)33/h4-14,17H,15H2,1-3H3,(H,32,33)/t17-/m1/s1.

What are the key properties of (2R)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid?

(2R)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 499.49 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 10413600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).