methyl 5-fluoro-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]-2H-indole-6-carboxylate

C19H17F4NO2 — CID 118526701

IUPACmethyl 5-fluoro-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]-2H-indole-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1F)C(C)(C)CN2c1ccccc1C(F)(F)F
InChIInChI=1S/C19H17F4NO2/c1-18(2)10-24(15-7-5-4-6-12(15)19(21,22)23)16-8-11(17(25)26-3)14(20)9-13(16)18/h4-9H,10H2,1-3H3
InChIKeyQAUFBOSDGJRQNC-UHFFFAOYSA-N
MW367.34 g/mol
LogP5.06
Rot. Bonds2

About methyl 5-fluoro-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]-2H-indole-6-carboxylate

methyl 5-fluoro-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]-2H-indole-6-carboxylate (PubChem CID 118526701) has the molecular formula C19H17F4NO2 and a molecular weight of 367.34 g/mol. Its IUPAC name is methyl 5-fluoro-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]-2H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]-2H-indole-6-carboxylate
PubChem CID118526701
Molecular FormulaC19H17F4NO2
Molecular Weight367.34 g/mol
Exact Mass367.12
IUPAC Namemethyl 5-fluoro-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]-2H-indole-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1F)C(C)(C)CN2c1ccccc1C(F)(F)F
InChIInChI=1S/C19H17F4NO2/c1-18(2)10-24(15-7-5-4-6-12(15)19(21,22)23)16-8-11(17(25)26-3)14(20)9-13(16)18/h4-9H,10H2,1-3H3
InChIKeyQAUFBOSDGJRQNC-UHFFFAOYSA-N
XLogP5.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.34
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]-2H-indole-6-carboxylate?
The IUPAC name of methyl 5-fluoro-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]-2H-indole-6-carboxylate (CID 118526701) is methyl 5-fluoro-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]-2H-indole-6-carboxylate.
What is the SMILES notation for methyl 5-fluoro-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]-2H-indole-6-carboxylate?
The canonical SMILES for methyl 5-fluoro-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]-2H-indole-6-carboxylate is COC(=O)c1cc2c(cc1F)C(C)(C)CN2c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 5-fluoro-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]-2H-indole-6-carboxylate?
The InChIKey is QAUFBOSDGJRQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4NO2/c1-18(2)10-24(15-7-5-4-6-12(15)19(21,22)23)16-8-11(17(25)26-3)14(20)9-13(16)18/h4-9H,10H2,1-3H3.
What are the key properties of methyl 5-fluoro-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]-2H-indole-6-carboxylate?
methyl 5-fluoro-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]-2H-indole-6-carboxylate has a molecular weight of 367.34 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]-2H-indole-6-carboxylate is sourced from PubChem (CID 118526701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).