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

C24H18F3NO3S — CID 150571753

IUPAC2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)cc(COc1ccccc1)n2Cc1ccccc1SC(F)(F)F
InChIInChI=1S/C24H18F3NO3S/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)
InChIKeyILZJUPYISUHKTJ-UHFFFAOYSA-N
MW457.47 g/mol
LogP6.58
Rot. Bonds7

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

2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid (PubChem CID 150571753) has the molecular formula C24H18F3NO3S and a molecular weight of 457.47 g/mol. Its IUPAC name is 2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid
PubChem CID150571753
Molecular FormulaC24H18F3NO3S
Molecular Weight457.47 g/mol
Exact Mass457.10
IUPAC Name2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)cc(COc1ccccc1)n2Cc1ccccc1SC(F)(F)F
InChIInChI=1S/C24H18F3NO3S/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)
InChIKeyILZJUPYISUHKTJ-UHFFFAOYSA-N
XLogP6.58
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.47
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

butanamide;2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid
CID 161300293
2-(phenoxymethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid
CID 69106670
butanamide;2-(phenoxymethyl)-1-(quinolin-8-ylmethyl)indole-5-carboxylic acid
CID 157387510
1-ethyl-2-(phenoxymethyl)indole-6-carboxylic acid
CID 117180897
[2-(phenoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl] N-cyclopropylcarbamate
CID 69107032
1-ethyl-5-fluoro-2-(phenoxymethyl)indole
CID 117177203
3-(phenoxymethyl)-1-propan-2-ylindole-5-carboxylic acid
CID 117175773
5-chloro-1-ethyl-2-(phenoxymethyl)indole
CID 117177204
1-methyl-2-[(4-methylphenoxy)methyl]indole-6-carboxylic acid
CID 117180420
1-[(2-chlorophenyl)methyl]-2-ethylindole-6-carboxylic acid
CID 150063466
CID 67883357
CID 67883357
4-[1-[2-(phenoxymethyl)phenyl]ethenyl]benzoic acid
CID 22400872

Frequently Asked Questions

What is the IUPAC name of 2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid?
The IUPAC name of 2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid (CID 150571753) is 2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid.
What is the SMILES notation for 2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid?
The canonical SMILES for 2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid is O=C(O)c1ccc2c(c1)cc(COc1ccccc1)n2Cc1ccccc1SC(F)(F)F.
What is the InChIKey of 2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid?
The InChIKey is ILZJUPYISUHKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO3S/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-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid?
2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid has a molecular weight of 457.47 g/mol, XLogP of 6.58, 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-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid is sourced from PubChem (CID 150571753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).