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

C21H20F3NO2 — CID 151007121

IUPACethyl 2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate
SMILESCCOC(=O)Cc1c(C)n(Cc2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C21H20F3NO2/c1-3-27-20(26)12-18-14(2)25(19-10-5-4-9-17(18)19)13-15-7-6-8-16(11-15)21(22,23)24/h4-11H,3,12-13H2,1-2H3
InChIKeyLVIAPRRYVGLTIQ-UHFFFAOYSA-N
MW375.39 g/mol
LogP5.12
Rot. Bonds5

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

ethyl 2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate (PubChem CID 151007121) has the molecular formula C21H20F3NO2 and a molecular weight of 375.39 g/mol. Its IUPAC name is ethyl 2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate
PubChem CID151007121
Molecular FormulaC21H20F3NO2
Molecular Weight375.39 g/mol
Exact Mass375.14
IUPAC Nameethyl 2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate
SMILESCCOC(=O)Cc1c(C)n(Cc2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C21H20F3NO2/c1-3-27-20(26)12-18-14(2)25(19-10-5-4-9-17(18)19)13-15-7-6-8-16(11-15)21(22,23)24/h4-11H,3,12-13H2,1-2H3
InChIKeyLVIAPRRYVGLTIQ-UHFFFAOYSA-N
XLogP5.12
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.39
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 68956846
3-bromo-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole
CID 59066261
2-[6-chloro-5-methoxy-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 58443424
ethyl 3-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 22676755
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320
ethyl 3-(4-cyclopropylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 22676831
ethyl 6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 58102329
3-ethynyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
CID 167092328
N-[(1-benzyl-2-ethoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 54046774
3-[(E)-2-phenylethenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
CID 59066240
2-[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide
CID 175883504
ethyl 2-(2-methyl-1-phenylindol-3-yl)acetate
CID 10541758

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate (CID 151007121) is ethyl 2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate is CCOC(=O)Cc1c(C)n(Cc2cccc(C(F)(F)F)c2)c2ccccc12.
What is the InChIKey of ethyl 2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate?
The InChIKey is LVIAPRRYVGLTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO2/c1-3-27-20(26)12-18-14(2)25(19-10-5-4-9-17(18)19)13-15-7-6-8-16(11-15)21(22,23)24/h4-11H,3,12-13H2,1-2H3.
What are the key properties of ethyl 2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate?
ethyl 2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate has a molecular weight of 375.39 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate is sourced from PubChem (CID 151007121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).