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

C28H26F3NO5 — CID 10369182

IUPAC2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(Cn2c(C)c(-c3ccc(OC)cc3)c3c(OC(F)(F)F)cccc32)c1)C(=O)O
InChIInChI=1S/C28H26F3NO5/c1-4-23(27(33)34)36-21-8-5-7-18(15-21)16-32-17(2)25(19-11-13-20(35-3)14-12-19)26-22(32)9-6-10-24(26)37-28(29,30)31/h5-15,23H,4,16H2,1-3H3,(H,33,34)
InChIKeyXCUHWHBVKMPOJY-UHFFFAOYSA-N
MW513.51 g/mol
LogP6.81
Rot. Bonds9

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

2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid (PubChem CID 10369182) 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-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid
PubChem CID10369182
Molecular FormulaC28H26F3NO5
Molecular Weight513.51 g/mol
Exact Mass513.18
IUPAC Name2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(Cn2c(C)c(-c3ccc(OC)cc3)c3c(OC(F)(F)F)cccc32)c1)C(=O)O
InChIInChI=1S/C28H26F3NO5/c1-4-23(27(33)34)36-21-8-5-7-18(15-21)16-32-17(2)25(19-11-13-20(35-3)14-12-19)26-22(32)9-6-10-24(26)37-28(29,30)31/h5-15,23H,4,16H2,1-3H3,(H,33,34)
InChIKeyXCUHWHBVKMPOJY-UHFFFAOYSA-N
XLogP6.81
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.51
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid?
The IUPAC name of 2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid (CID 10369182) is 2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid is CCC(Oc1cccc(Cn2c(C)c(-c3ccc(OC)cc3)c3c(OC(F)(F)F)cccc32)c1)C(=O)O.
What is the InChIKey of 2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid?
The InChIKey is XCUHWHBVKMPOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3NO5/c1-4-23(27(33)34)36-21-8-5-7-18(15-21)16-32-17(2)25(19-11-13-20(35-3)14-12-19)26-22(32)9-6-10-24(26)37-28(29,30)31/h5-15,23H,4,16H2,1-3H3,(H,33,34).
What are the key properties of 2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid?
2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(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-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 10369182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).