2-[1,3-dimethyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid

C21H23F3N2O2 — CID 19796717

IUPAC2-[1,3-dimethyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid
SMILESCN1c2ccccc2C(C)(CC(=O)O)C1CNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O2/c1-20(11-19(27)28)16-8-3-4-9-17(16)26(2)18(20)13-25-12-14-6-5-7-15(10-14)21(22,23)24/h3-10,18,25H,11-13H2,1-2H3,(H,27,28)
InChIKeyOIHMOEBQXCCODI-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.05
Rot. Bonds6

About 2-[1,3-dimethyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid

2-[1,3-dimethyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid (PubChem CID 19796717) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is 2-[1,3-dimethyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,3-dimethyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid
PubChem CID19796717
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name2-[1,3-dimethyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid
SMILESCN1c2ccccc2C(C)(CC(=O)O)C1CNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O2/c1-20(11-19(27)28)16-8-3-4-9-17(16)26(2)18(20)13-25-12-14-6-5-7-15(10-14)21(22,23)24/h3-10,18,25H,11-13H2,1-2H3,(H,27,28)
InChIKeyOIHMOEBQXCCODI-UHFFFAOYSA-N
XLogP4.05
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-benzyl-3-methyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid
CID 19796658
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
1-(1,4-dimethylpiperazin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
CID 63896516
2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 104643670
1-[3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
CID 68780309
3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-yn-1-amine
CID 62338817
N-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]acetamide
CID 28684436
2-[4-methyl-2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-4-yl]acetic acid
CID 115064644
1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]cyclobutan-1-amine
CID 115765833
5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-carboxylic acid
CID 103232638
4-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962314
N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine;oxalic acid
CID 17367770

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid?
The IUPAC name of 2-[1,3-dimethyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid (CID 19796717) is 2-[1,3-dimethyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1,3-dimethyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[1,3-dimethyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid is CN1c2ccccc2C(C)(CC(=O)O)C1CNCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[1,3-dimethyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid?
The InChIKey is OIHMOEBQXCCODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c1-20(11-19(27)28)16-8-3-4-9-17(16)26(2)18(20)13-25-12-14-6-5-7-15(10-14)21(22,23)24/h3-10,18,25H,11-13H2,1-2H3,(H,27,28).
What are the key properties of 2-[1,3-dimethyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid?
2-[1,3-dimethyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid has a molecular weight of 392.42 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid is sourced from PubChem (CID 19796717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).