ethyl 6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate

C20H18F3NO2 — CID 58102329

IUPACethyl 6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(C)cc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18F3NO2/c1-3-26-19(25)18-11-15-8-7-13(2)9-17(15)24(18)12-14-5-4-6-16(10-14)20(21,22)23/h4-11H,3,12H2,1-2H3
InChIKeyIYFRZMGOLUQQBJ-UHFFFAOYSA-N
MW361.36 g/mol
LogP5.19
Rot. Bonds4

About ethyl 6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate

ethyl 6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate (PubChem CID 58102329) has the molecular formula C20H18F3NO2 and a molecular weight of 361.36 g/mol. Its IUPAC name is ethyl 6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
PubChem CID58102329
Molecular FormulaC20H18F3NO2
Molecular Weight361.36 g/mol
Exact Mass361.13
IUPAC Nameethyl 6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(C)cc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18F3NO2/c1-3-26-19(25)18-11-15-8-7-13(2)9-17(15)24(18)12-14-5-4-6-16(10-14)20(21,22)23/h4-11H,3,12H2,1-2H3
InChIKeyIYFRZMGOLUQQBJ-UHFFFAOYSA-N
XLogP5.19
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.36
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The IUPAC name of ethyl 6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate (CID 58102329) is ethyl 6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The canonical SMILES for ethyl 6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate is CCOC(=O)c1cc2ccc(C)cc2n1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The InChIKey is IYFRZMGOLUQQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO2/c1-3-26-19(25)18-11-15-8-7-13(2)9-17(15)24(18)12-14-5-4-6-16(10-14)20(21,22)23/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
ethyl 6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate has a molecular weight of 361.36 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate is sourced from PubChem (CID 58102329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).