tert-butyl 3-methyl-2-(trifluoromethyl)indole-1-carboxylate

C15H16F3NO2 — CID 131871214

IUPACtert-butyl 3-methyl-2-(trifluoromethyl)indole-1-carboxylate
SMILESCc1c(C(F)(F)F)n(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C15H16F3NO2/c1-9-10-7-5-6-8-11(10)19(12(9)15(16,17)18)13(20)21-14(2,3)4/h5-8H,1-4H3
InChIKeyRWDWDGUSLUPINR-UHFFFAOYSA-N
MW299.29 g/mol
LogP4.75
Rot. Bonds

About tert-butyl 3-methyl-2-(trifluoromethyl)indole-1-carboxylate

tert-butyl 3-methyl-2-(trifluoromethyl)indole-1-carboxylate (PubChem CID 131871214) has the molecular formula C15H16F3NO2 and a molecular weight of 299.29 g/mol. Its IUPAC name is tert-butyl 3-methyl-2-(trifluoromethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-2-(trifluoromethyl)indole-1-carboxylate
PubChem CID131871214
Molecular FormulaC15H16F3NO2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Nametert-butyl 3-methyl-2-(trifluoromethyl)indole-1-carboxylate
SMILESCc1c(C(F)(F)F)n(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C15H16F3NO2/c1-9-10-7-5-6-8-11(10)19(12(9)15(16,17)18)13(20)21-14(2,3)4/h5-8H,1-4H3
InChIKeyRWDWDGUSLUPINR-UHFFFAOYSA-N
XLogP4.75
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-2-(trifluoromethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-2-(trifluoromethyl)indole-1-carboxylate (CID 131871214) is tert-butyl 3-methyl-2-(trifluoromethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-2-(trifluoromethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-2-(trifluoromethyl)indole-1-carboxylate is Cc1c(C(F)(F)F)n(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 3-methyl-2-(trifluoromethyl)indole-1-carboxylate?
The InChIKey is RWDWDGUSLUPINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO2/c1-9-10-7-5-6-8-11(10)19(12(9)15(16,17)18)13(20)21-14(2,3)4/h5-8H,1-4H3.
What are the key properties of tert-butyl 3-methyl-2-(trifluoromethyl)indole-1-carboxylate?
tert-butyl 3-methyl-2-(trifluoromethyl)indole-1-carboxylate has a molecular weight of 299.29 g/mol, XLogP of 4.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-2-(trifluoromethyl)indole-1-carboxylate is sourced from PubChem (CID 131871214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).