ethyl 5-methoxy-3-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate

C14H14F3NO3 — CID 67053486

IUPACethyl 5-methoxy-3-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)c(C(F)(F)F)c2c1C
InChIInChI=1S/C14H14F3NO3/c1-4-21-13(19)12-7(2)10-8(18-12)5-6-9(20-3)11(10)14(15,16)17/h5-6,18H,4H2,1-3H3
InChIKeyZNSSSMQQWYACON-UHFFFAOYSA-N
MW301.26 g/mol
LogP3.68
Rot. Bonds3

About ethyl 5-methoxy-3-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate

ethyl 5-methoxy-3-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate (PubChem CID 67053486) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is ethyl 5-methoxy-3-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxy-3-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate
PubChem CID67053486
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Nameethyl 5-methoxy-3-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)c(C(F)(F)F)c2c1C
InChIInChI=1S/C14H14F3NO3/c1-4-21-13(19)12-7(2)10-8(18-12)5-6-9(20-3)11(10)14(15,16)17/h5-6,18H,4H2,1-3H3
InChIKeyZNSSSMQQWYACON-UHFFFAOYSA-N
XLogP3.68
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5,8-dimethoxy-3,4-dimethyl-1,9-dihydropyrrolo[2,3-b]carbazole-2-carboxylate
CID 67851388
4-methoxy-3-(trifluoromethyl)-1H-indole-2-carboxamide
CID 175836718
ethyl 2-[3-methyl-4-(trifluoromethyl)-1H-indol-2-yl]-2-oxoacetate
CID 115072663
ethyl 3-formyl-4-methoxy-1H-indole-2-carboxylate
CID 154727990
ethyl 5-formyl-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 143804811
ethyl 3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 59807541
ethyl 5-hydroxy-3-methyl-1H-indole-2-carboxylate
CID 68865271
2-O-[(2,5-dimethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572870
ethyl 6-hydroxy-3,4-dimethyl-1,9-dihydropyrrolo[2,3-b]carbazole-2-carboxylate
CID 10314040
ethyl 4-fluoro-3-hydroxy-1H-indole-2-carboxylate
CID 54706936
ethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 141269481
methyl 3,4-dimethyl-1H-indole-2-carboxylate
CID 151780672

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-3-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-methoxy-3-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate (CID 67053486) is ethyl 5-methoxy-3-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-methoxy-3-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-methoxy-3-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OC)c(C(F)(F)F)c2c1C.
What is the InChIKey of ethyl 5-methoxy-3-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate?
The InChIKey is ZNSSSMQQWYACON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-4-21-13(19)12-7(2)10-8(18-12)5-6-9(20-3)11(10)14(15,16)17/h5-6,18H,4H2,1-3H3.
What are the key properties of ethyl 5-methoxy-3-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate?
ethyl 5-methoxy-3-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate has a molecular weight of 301.26 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-3-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 67053486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).