2-(phenoxymethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid

C24H18F3NO4 — CID 69106670

IUPAC2-(phenoxymethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)cc(COc1ccccc1)n2Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C24H18F3NO4/c25-24(26,27)32-22-9-5-4-6-17(22)14-28-19(15-31-20-7-2-1-3-8-20)13-18-12-16(23(29)30)10-11-21(18)28/h1-13H,14-15H2,(H,29,30)
InChIKeyQKVMRIMYRZRICC-UHFFFAOYSA-N
MW441.41 g/mol
LogP5.87
Rot. Bonds7

About 2-(phenoxymethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid

2-(phenoxymethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid (PubChem CID 69106670) has the molecular formula C24H18F3NO4 and a molecular weight of 441.41 g/mol. Its IUPAC name is 2-(phenoxymethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name2-(phenoxymethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid
PubChem CID69106670
Molecular FormulaC24H18F3NO4
Molecular Weight441.41 g/mol
Exact Mass441.12
IUPAC Name2-(phenoxymethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)cc(COc1ccccc1)n2Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C24H18F3NO4/c25-24(26,27)32-22-9-5-4-6-17(22)14-28-19(15-31-20-7-2-1-3-8-20)13-18-12-16(23(29)30)10-11-21(18)28/h1-13H,14-15H2,(H,29,30)
InChIKeyQKVMRIMYRZRICC-UHFFFAOYSA-N
XLogP5.87
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.41
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(phenoxymethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid?
The IUPAC name of 2-(phenoxymethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid (CID 69106670) is 2-(phenoxymethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid.
What is the SMILES notation for 2-(phenoxymethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid?
The canonical SMILES for 2-(phenoxymethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid is O=C(O)c1ccc2c(c1)cc(COc1ccccc1)n2Cc1ccccc1OC(F)(F)F.
What is the InChIKey of 2-(phenoxymethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid?
The InChIKey is QKVMRIMYRZRICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO4/c25-24(26,27)32-22-9-5-4-6-17(22)14-28-19(15-31-20-7-2-1-3-8-20)13-18-12-16(23(29)30)10-11-21(18)28/h1-13H,14-15H2,(H,29,30).
What are the key properties of 2-(phenoxymethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid?
2-(phenoxymethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid has a molecular weight of 441.41 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenoxymethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid is sourced from PubChem (CID 69106670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).