ethyl 1-benzyl-2-methyl-5-(trifluoromethyl)indole-3-carboxylate

C20H18F3NO2 — CID 127032362

IUPACethyl 1-benzyl-2-methyl-5-(trifluoromethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C20H18F3NO2/c1-3-26-19(25)18-13(2)24(12-14-7-5-4-6-8-14)17-10-9-15(11-16(17)18)20(21,22)23/h4-11H,3,12H2,1-2H3
InChIKeyLZWLUFNKQHQJAP-UHFFFAOYSA-N
MW361.36 g/mol
LogP5.19
Rot. Bonds4

About ethyl 1-benzyl-2-methyl-5-(trifluoromethyl)indole-3-carboxylate

ethyl 1-benzyl-2-methyl-5-(trifluoromethyl)indole-3-carboxylate (PubChem CID 127032362) has the molecular formula C20H18F3NO2 and a molecular weight of 361.36 g/mol. Its IUPAC name is ethyl 1-benzyl-2-methyl-5-(trifluoromethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-2-methyl-5-(trifluoromethyl)indole-3-carboxylate
PubChem CID127032362
Molecular FormulaC20H18F3NO2
Molecular Weight361.36 g/mol
Exact Mass361.13
IUPAC Nameethyl 1-benzyl-2-methyl-5-(trifluoromethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C20H18F3NO2/c1-3-26-19(25)18-13(2)24(12-14-7-5-4-6-8-14)17-10-9-15(11-16(17)18)20(21,22)23/h4-11H,3,12H2,1-2H3
InChIKeyLZWLUFNKQHQJAP-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 1-benzyl-2-methyl-5-(trifluoromethyl)indole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-2-methyl-5-(trifluoromethyl)indole-3-carboxylate (CID 127032362) is ethyl 1-benzyl-2-methyl-5-(trifluoromethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-2-methyl-5-(trifluoromethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-2-methyl-5-(trifluoromethyl)indole-3-carboxylate is CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of ethyl 1-benzyl-2-methyl-5-(trifluoromethyl)indole-3-carboxylate?
The InChIKey is LZWLUFNKQHQJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO2/c1-3-26-19(25)18-13(2)24(12-14-7-5-4-6-8-14)17-10-9-15(11-16(17)18)20(21,22)23/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 1-benzyl-2-methyl-5-(trifluoromethyl)indole-3-carboxylate?
ethyl 1-benzyl-2-methyl-5-(trifluoromethyl)indole-3-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 1-benzyl-2-methyl-5-(trifluoromethyl)indole-3-carboxylate is sourced from PubChem (CID 127032362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).