methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxylate

C21H19F4NO2 — CID 130432663

IUPACmethyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)cc(Cc1ccc(F)cc1C(F)(F)F)n2C(C)C
InChIInChI=1S/C21H19F4NO2/c1-12(2)26-17(9-13-4-6-16(22)11-18(13)21(23,24)25)10-15-8-14(20(27)28-3)5-7-19(15)26/h4-8,10-12H,9H2,1-3H3
InChIKeyLMTRLYJLHAYGDQ-UHFFFAOYSA-N
MW393.38 g/mol
LogP5.76
Rot. Bonds4

About methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxylate

methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxylate (PubChem CID 130432663) has the molecular formula C21H19F4NO2 and a molecular weight of 393.38 g/mol. Its IUPAC name is methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxylate
PubChem CID130432663
Molecular FormulaC21H19F4NO2
Molecular Weight393.38 g/mol
Exact Mass393.14
IUPAC Namemethyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)cc(Cc1ccc(F)cc1C(F)(F)F)n2C(C)C
InChIInChI=1S/C21H19F4NO2/c1-12(2)26-17(9-13-4-6-16(22)11-18(13)21(23,24)25)10-15-8-14(20(27)28-3)5-7-19(15)26/h4-8,10-12H,9H2,1-3H3
InChIKeyLMTRLYJLHAYGDQ-UHFFFAOYSA-N
XLogP5.76
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.38
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxylate?
The IUPAC name of methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxylate (CID 130432663) is methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxylate is COC(=O)c1ccc2c(c1)cc(Cc1ccc(F)cc1C(F)(F)F)n2C(C)C.
What is the InChIKey of methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxylate?
The InChIKey is LMTRLYJLHAYGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4NO2/c1-12(2)26-17(9-13-4-6-16(22)11-18(13)21(23,24)25)10-15-8-14(20(27)28-3)5-7-19(15)26/h4-8,10-12H,9H2,1-3H3.
What are the key properties of methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxylate?
methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxylate has a molecular weight of 393.38 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxylate is sourced from PubChem (CID 130432663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).