tert-butyl 5-bromo-7-methyl-6-(trifluoromethyl)indole-1-carboxylate

C15H15BrF3NO2 — CID 58307029

IUPACtert-butyl 5-bromo-7-methyl-6-(trifluoromethyl)indole-1-carboxylate
SMILESCc1c(C(F)(F)F)c(Br)cc2ccn(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C15H15BrF3NO2/c1-8-11(15(17,18)19)10(16)7-9-5-6-20(12(8)9)13(21)22-14(2,3)4/h5-7H,1-4H3
InChIKeyFXGVILQQNRNCQQ-UHFFFAOYSA-N
MW378.19 g/mol
LogP5.51
Rot. Bonds

About tert-butyl 5-bromo-7-methyl-6-(trifluoromethyl)indole-1-carboxylate

tert-butyl 5-bromo-7-methyl-6-(trifluoromethyl)indole-1-carboxylate (PubChem CID 58307029) has the molecular formula C15H15BrF3NO2 and a molecular weight of 378.19 g/mol. Its IUPAC name is tert-butyl 5-bromo-7-methyl-6-(trifluoromethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-7-methyl-6-(trifluoromethyl)indole-1-carboxylate
PubChem CID58307029
Molecular FormulaC15H15BrF3NO2
Molecular Weight378.19 g/mol
Exact Mass377.02
IUPAC Nametert-butyl 5-bromo-7-methyl-6-(trifluoromethyl)indole-1-carboxylate
SMILESCc1c(C(F)(F)F)c(Br)cc2ccn(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C15H15BrF3NO2/c1-8-11(15(17,18)19)10(16)7-9-5-6-20(12(8)9)13(21)22-14(2,3)4/h5-7H,1-4H3
InChIKeyFXGVILQQNRNCQQ-UHFFFAOYSA-N
XLogP5.51
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.19
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-7-methyl-6-(trifluoromethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-7-methyl-6-(trifluoromethyl)indole-1-carboxylate (CID 58307029) is tert-butyl 5-bromo-7-methyl-6-(trifluoromethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-7-methyl-6-(trifluoromethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-7-methyl-6-(trifluoromethyl)indole-1-carboxylate is Cc1c(C(F)(F)F)c(Br)cc2ccn(C(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl 5-bromo-7-methyl-6-(trifluoromethyl)indole-1-carboxylate?
The InChIKey is FXGVILQQNRNCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF3NO2/c1-8-11(15(17,18)19)10(16)7-9-5-6-20(12(8)9)13(21)22-14(2,3)4/h5-7H,1-4H3.
What are the key properties of tert-butyl 5-bromo-7-methyl-6-(trifluoromethyl)indole-1-carboxylate?
tert-butyl 5-bromo-7-methyl-6-(trifluoromethyl)indole-1-carboxylate has a molecular weight of 378.19 g/mol, XLogP of 5.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-7-methyl-6-(trifluoromethyl)indole-1-carboxylate is sourced from PubChem (CID 58307029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).