2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid

C28H26F3NO5 — CID 10436465

About 2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid

2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid (PubChem CID 10436465) has the molecular formula C28H26F3NO5 and a molecular weight of 513.51 g/mol. Its IUPAC name is 2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid
• PubChem CID: 10436465
• Molecular Formula: C28H26F3NO5
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.18
• IUPAC Name: 2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid
• SMILES: CCC(Oc1cccc(Cn2c(C)c(-c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
• InChI: InChI=1S/C28H26F3NO5/c1-4-25(27(33)34)36-21-7-5-6-18(14-21)16-32-17(2)26(19-8-10-20(35-3)11-9-19)23-13-12-22(15-24(23)32)37-28(29,30)31/h5-15,25H,4,16H2,1-3H3,(H,33,34)
• InChIKey: LISVEYZVTCQAKX-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 69.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid?

The IUPAC name of 2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid (CID 10436465) is 2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid.

What is the SMILES notation for 2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid?

The canonical SMILES for 2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid is CCC(Oc1cccc(Cn2c(C)c(-c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O.

What is the InChIKey of 2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid?

The InChIKey is LISVEYZVTCQAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3NO5/c1-4-25(27(33)34)36-21-7-5-6-18(14-21)16-32-17(2)26(19-8-10-20(35-3)11-9-19)23-13-12-22(15-24(23)32)37-28(29,30)31/h5-15,25H,4,16H2,1-3H3,(H,33,34).

What are the key properties of 2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid?

2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid has a molecular weight of 513.51 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 10436465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).