tert-butyl 5-fluoro-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate

C20H17F4NO2 — CID 134832059

IUPACtert-butyl 5-fluoro-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(C(F)(F)F)cc2)cc2cc(F)ccc21
InChIInChI=1S/C20H17F4NO2/c1-19(2,3)27-18(26)25-16-9-8-15(21)10-13(16)11-17(25)12-4-6-14(7-5-12)20(22,23)24/h4-11H,1-3H3
InChIKeyMTUSMYSMMSOZSC-UHFFFAOYSA-N
MW379.35 g/mol
LogP6.25
Rot. Bonds1

About tert-butyl 5-fluoro-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate

tert-butyl 5-fluoro-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate (PubChem CID 134832059) has the molecular formula C20H17F4NO2 and a molecular weight of 379.35 g/mol. Its IUPAC name is tert-butyl 5-fluoro-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-fluoro-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate
PubChem CID134832059
Molecular FormulaC20H17F4NO2
Molecular Weight379.35 g/mol
Exact Mass379.12
IUPAC Nametert-butyl 5-fluoro-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(C(F)(F)F)cc2)cc2cc(F)ccc21
InChIInChI=1S/C20H17F4NO2/c1-19(2,3)27-18(26)25-16-9-8-15(21)10-13(16)11-17(25)12-4-6-14(7-5-12)20(22,23)24/h4-11H,1-3H3
InChIKeyMTUSMYSMMSOZSC-UHFFFAOYSA-N
XLogP6.25
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.35
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-fluoro-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate (CID 134832059) is tert-butyl 5-fluoro-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-fluoro-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-fluoro-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(C(F)(F)F)cc2)cc2cc(F)ccc21.
What is the InChIKey of tert-butyl 5-fluoro-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate?
The InChIKey is MTUSMYSMMSOZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4NO2/c1-19(2,3)27-18(26)25-16-9-8-15(21)10-13(16)11-17(25)12-4-6-14(7-5-12)20(22,23)24/h4-11H,1-3H3.
What are the key properties of tert-butyl 5-fluoro-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate?
tert-butyl 5-fluoro-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate has a molecular weight of 379.35 g/mol, XLogP of 6.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoro-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate is sourced from PubChem (CID 134832059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).