tert-butyl 3-phenyl-6-(trifluoromethyl)indole-1-carboxylate

C20H18F3NO2 — CID 134947923

IUPACtert-butyl 3-phenyl-6-(trifluoromethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccccc2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H18F3NO2/c1-19(2,3)26-18(25)24-12-16(13-7-5-4-6-8-13)15-10-9-14(11-17(15)24)20(21,22)23/h4-12H,1-3H3
InChIKeyZMNSKNURGLDBFY-UHFFFAOYSA-N
MW361.36 g/mol
LogP6.11
Rot. Bonds1

About tert-butyl 3-phenyl-6-(trifluoromethyl)indole-1-carboxylate

tert-butyl 3-phenyl-6-(trifluoromethyl)indole-1-carboxylate (PubChem CID 134947923) has the molecular formula C20H18F3NO2 and a molecular weight of 361.36 g/mol. Its IUPAC name is tert-butyl 3-phenyl-6-(trifluoromethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-phenyl-6-(trifluoromethyl)indole-1-carboxylate
PubChem CID134947923
Molecular FormulaC20H18F3NO2
Molecular Weight361.36 g/mol
Exact Mass361.13
IUPAC Nametert-butyl 3-phenyl-6-(trifluoromethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccccc2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H18F3NO2/c1-19(2,3)26-18(25)24-12-16(13-7-5-4-6-8-13)15-10-9-14(11-17(15)24)20(21,22)23/h4-12H,1-3H3
InChIKeyZMNSKNURGLDBFY-UHFFFAOYSA-N
XLogP6.11
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.36
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-phenyl-6-(trifluoromethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-phenyl-6-(trifluoromethyl)indole-1-carboxylate (CID 134947923) is tert-butyl 3-phenyl-6-(trifluoromethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-phenyl-6-(trifluoromethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-phenyl-6-(trifluoromethyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2ccccc2)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of tert-butyl 3-phenyl-6-(trifluoromethyl)indole-1-carboxylate?
The InChIKey is ZMNSKNURGLDBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO2/c1-19(2,3)26-18(25)24-12-16(13-7-5-4-6-8-13)15-10-9-14(11-17(15)24)20(21,22)23/h4-12H,1-3H3.
What are the key properties of tert-butyl 3-phenyl-6-(trifluoromethyl)indole-1-carboxylate?
tert-butyl 3-phenyl-6-(trifluoromethyl)indole-1-carboxylate has a molecular weight of 361.36 g/mol, XLogP of 6.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-phenyl-6-(trifluoromethyl)indole-1-carboxylate is sourced from PubChem (CID 134947923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).