tert-butyl 5-(trifluoromethyl)indole-1-carboxylate

C14H14F3NO2 — CID 74788396

IUPACtert-butyl 5-(trifluoromethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H14F3NO2/c1-13(2,3)20-12(19)18-7-6-9-8-10(14(15,16)17)4-5-11(9)18/h4-8H,1-3H3
InChIKeyNVSAIWNMMGKWDN-UHFFFAOYSA-N
MW285.27 g/mol
LogP4.44
Rot. Bonds

About tert-butyl 5-(trifluoromethyl)indole-1-carboxylate

tert-butyl 5-(trifluoromethyl)indole-1-carboxylate (PubChem CID 74788396) has the molecular formula C14H14F3NO2 and a molecular weight of 285.27 g/mol. Its IUPAC name is tert-butyl 5-(trifluoromethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(trifluoromethyl)indole-1-carboxylate
PubChem CID74788396
Molecular FormulaC14H14F3NO2
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Nametert-butyl 5-(trifluoromethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H14F3NO2/c1-13(2,3)20-12(19)18-7-6-9-8-10(14(15,16)17)4-5-11(9)18/h4-8H,1-3H3
InChIKeyNVSAIWNMMGKWDN-UHFFFAOYSA-N
XLogP4.44
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 5-(trifluoromethyl)indole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethanone, 1-(1H-indol-1-yl)-
CID 68470
N-Boc-5-bromoindole
CID 2728482
(3E)-4-(1-methyl-1H-indol-3-yl)but-3-en-2-one
CID 736407
N-Propionylindole
CID 52373
1-(3-Methyl-1H-indol-1-yl)ethanone
CID 31979
7-Ethyl-N-methylindole
CID 20277625
1H-indole-1-carboxylic acid
CID 3741802
1-(5-Pyridin-3-ylindol-1-yl)ethanone
CID 73603348
3-(Bromomethyl)-1H-indole, N-BOC protected
CID 582475
1-(Tert-butoxycarbonyl)indole
CID 3532980
Methyl indole-1-carboxylate
CID 12361768
tert-butyl 3-(2-oxoethyl)-1H-indole-1-carboxylate
CID 51032748

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(trifluoromethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-(trifluoromethyl)indole-1-carboxylate (CID 74788396) is tert-butyl 5-(trifluoromethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(trifluoromethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(trifluoromethyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2cc(C(F)(F)F)ccc21.
What is the InChIKey of tert-butyl 5-(trifluoromethyl)indole-1-carboxylate?
The InChIKey is NVSAIWNMMGKWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2/c1-13(2,3)20-12(19)18-7-6-9-8-10(14(15,16)17)4-5-11(9)18/h4-8H,1-3H3.
What are the key properties of tert-butyl 5-(trifluoromethyl)indole-1-carboxylate?
tert-butyl 5-(trifluoromethyl)indole-1-carboxylate has a molecular weight of 285.27 g/mol, XLogP of 4.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(trifluoromethyl)indole-1-carboxylate is sourced from PubChem (CID 74788396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).