1-[3-[3-ethylsulfonyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid

C21H19F3N2O4S — CID 118325024

IUPAC1-[3-[3-ethylsulfonyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
SMILESCCS(=O)(=O)c1cn(-c2cccc(N3CC(C(=O)O)C3)c2)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C21H19F3N2O4S/c1-2-31(29,30)19-12-26(18-7-6-14(8-17(18)19)21(22,23)24)16-5-3-4-15(9-16)25-10-13(11-25)20(27)28/h3-9,12-13H,2,10-11H2,1H3,(H,27,28)
InChIKeyYPTRIKJBTHINNY-UHFFFAOYSA-N
MW452.45 g/mol
LogP3.96
Rot. Bonds5

About 1-[3-[3-ethylsulfonyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid

1-[3-[3-ethylsulfonyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid (PubChem CID 118325024) has the molecular formula C21H19F3N2O4S and a molecular weight of 452.45 g/mol. Its IUPAC name is 1-[3-[3-ethylsulfonyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-ethylsulfonyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
PubChem CID118325024
Molecular FormulaC21H19F3N2O4S
Molecular Weight452.45 g/mol
Exact Mass452.10
IUPAC Name1-[3-[3-ethylsulfonyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
SMILESCCS(=O)(=O)c1cn(-c2cccc(N3CC(C(=O)O)C3)c2)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C21H19F3N2O4S/c1-2-31(29,30)19-12-26(18-7-6-14(8-17(18)19)21(22,23)24)16-5-3-4-15(9-16)25-10-13(11-25)20(27)28/h3-9,12-13H,2,10-11H2,1H3,(H,27,28)
InChIKeyYPTRIKJBTHINNY-UHFFFAOYSA-N
XLogP3.96
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118331390
1-[3-[3-(cyclobutylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118325327
1-[3-[3-(oxan-4-ylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118325085
N,N-dimethyl-1-[3-[3-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxamide
CID 118325013
1-[1-[3-[3-(2-methylpropyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidin-3-yl]ethanone
CID 123677531
N-(cyclopropylmethyl)-1-[3-[3-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxamide
CID 118325083
N-(4-hydroxybutyl)-1-[3-[3-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxamide
CID 118325422
N-(3-methoxypropyl)-1-[3-[3-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxamide
CID 118325276
1-[3-[5-(1,1-difluoroethyl)-3-methylindol-1-yl]phenyl]-N-(oxetan-3-yl)azetidine-3-carboxamide
CID 123356152
1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118331444
1-[3-[2-(2-ethylbutoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
CID 118331356
1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)-1H-indol-2-yl]phenyl]azetidine-3-carboxylic acid
CID 151295877

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-ethylsulfonyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-[3-ethylsulfonyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid (CID 118325024) is 1-[3-[3-ethylsulfonyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[3-ethylsulfonyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[3-ethylsulfonyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid is CCS(=O)(=O)c1cn(-c2cccc(N3CC(C(=O)O)C3)c2)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of 1-[3-[3-ethylsulfonyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid?
The InChIKey is YPTRIKJBTHINNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4S/c1-2-31(29,30)19-12-26(18-7-6-14(8-17(18)19)21(22,23)24)16-5-3-4-15(9-16)25-10-13(11-25)20(27)28/h3-9,12-13H,2,10-11H2,1H3,(H,27,28).
What are the key properties of 1-[3-[3-ethylsulfonyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid?
1-[3-[3-ethylsulfonyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 452.45 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-ethylsulfonyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118325024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).