ethyl 2-[ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-(1H-indol-3-yl)acetate

C22H23F3N2O2 — CID 19796650

IUPACethyl 2-[ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-(1H-indol-3-yl)acetate
SMILESCCOC(=O)C(c1c[nH]c2ccccc12)N(CC)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N2O2/c1-3-27(14-15-8-7-9-16(12-15)22(23,24)25)20(21(28)29-4-2)18-13-26-19-11-6-5-10-17(18)19/h5-13,20,26H,3-4,14H2,1-2H3
InChIKeyIYZHSOADVIWMDM-UHFFFAOYSA-N
MW404.43 g/mol
LogP5.31
Rot. Bonds7

About ethyl 2-[ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-(1H-indol-3-yl)acetate

ethyl 2-[ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-(1H-indol-3-yl)acetate (PubChem CID 19796650) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is ethyl 2-[ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-(1H-indol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-[ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-(1H-indol-3-yl)acetate
PubChem CID19796650
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Nameethyl 2-[ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-(1H-indol-3-yl)acetate
SMILESCCOC(=O)C(c1c[nH]c2ccccc12)N(CC)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N2O2/c1-3-27(14-15-8-7-9-16(12-15)22(23,24)25)20(21(28)29-4-2)18-13-26-19-11-6-5-10-17(18)19/h5-13,20,26H,3-4,14H2,1-2H3
InChIKeyIYZHSOADVIWMDM-UHFFFAOYSA-N
XLogP5.31
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.43
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate
CID 4527747
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
ethyl (3S)-3-amino-2,2-difluoro-3-(1H-indol-3-yl)propanoate
CID 171245503
diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate
CID 40525406
ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate
CID 67232223
(3S)-N-benzyl-3-(1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 93299390
N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 26729750
ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate
CID 14735622
N-[(S)-dibutoxyphosphoryl(1H-indol-3-yl)methyl]-3-(trifluoromethyl)aniline
CID 7059877
2-O-benzyl 1-O,1-O-diethyl (2R)-2-(1H-indol-3-yl)ethane-1,1,2-tricarboxylate
CID 11582604
(3R)-3-(1,3-benzodioxol-4-yl)-3-(1H-indol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 93122656
3-amino-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 119737530

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-(1H-indol-3-yl)acetate?
The IUPAC name of ethyl 2-[ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-(1H-indol-3-yl)acetate (CID 19796650) is ethyl 2-[ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-(1H-indol-3-yl)acetate.
What is the SMILES notation for ethyl 2-[ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-(1H-indol-3-yl)acetate?
The canonical SMILES for ethyl 2-[ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-(1H-indol-3-yl)acetate is CCOC(=O)C(c1c[nH]c2ccccc12)N(CC)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-(1H-indol-3-yl)acetate?
The InChIKey is IYZHSOADVIWMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c1-3-27(14-15-8-7-9-16(12-15)22(23,24)25)20(21(28)29-4-2)18-13-26-19-11-6-5-10-17(18)19/h5-13,20,26H,3-4,14H2,1-2H3.
What are the key properties of ethyl 2-[ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-(1H-indol-3-yl)acetate?
ethyl 2-[ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-(1H-indol-3-yl)acetate has a molecular weight of 404.43 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 19796650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).