2-[2-[[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]phenoxy]propanoic acid

C20H18F3NO4 — CID 142110849

IUPAC2-[2-[[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]phenoxy]propanoic acid
SMILESCc1[nH]c2ccc(OC(F)(F)F)cc2c1Cc1ccccc1OC(C)C(=O)O
InChIInChI=1S/C20H18F3NO4/c1-11-15(9-13-5-3-4-6-18(13)27-12(2)19(25)26)16-10-14(28-20(21,22)23)7-8-17(16)24-11/h3-8,10,12,24H,9H2,1-2H3,(H,25,26)
InChIKeyLCYNEWSTEJFEQB-UHFFFAOYSA-N
MW393.36 g/mol
LogP4.82
Rot. Bonds6

About 2-[2-[[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]phenoxy]propanoic acid

2-[2-[[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]phenoxy]propanoic acid (PubChem CID 142110849) has the molecular formula C20H18F3NO4 and a molecular weight of 393.36 g/mol. Its IUPAC name is 2-[2-[[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]phenoxy]propanoic acid
PubChem CID142110849
Molecular FormulaC20H18F3NO4
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC Name2-[2-[[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]phenoxy]propanoic acid
SMILESCc1[nH]c2ccc(OC(F)(F)F)cc2c1Cc1ccccc1OC(C)C(=O)O
InChIInChI=1S/C20H18F3NO4/c1-11-15(9-13-5-3-4-6-18(13)27-12(2)19(25)26)16-10-14(28-20(21,22)23)7-8-17(16)24-11/h3-8,10,12,24H,9H2,1-2H3,(H,25,26)
InChIKeyLCYNEWSTEJFEQB-UHFFFAOYSA-N
XLogP4.82
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[2-[[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]phenoxy]propanoic acid (CID 142110849) is 2-[2-[[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-[[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-[[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]phenoxy]propanoic acid is Cc1[nH]c2ccc(OC(F)(F)F)cc2c1Cc1ccccc1OC(C)C(=O)O.
What is the InChIKey of 2-[2-[[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]phenoxy]propanoic acid?
The InChIKey is LCYNEWSTEJFEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO4/c1-11-15(9-13-5-3-4-6-18(13)27-12(2)19(25)26)16-10-14(28-20(21,22)23)7-8-17(16)24-11/h3-8,10,12,24H,9H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-[[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]phenoxy]propanoic acid?
2-[2-[[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]phenoxy]propanoic acid has a molecular weight of 393.36 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 142110849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).