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

C21H20F3NO2 — CID 57432052

IUPACtert-butyl 4-methyl-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate
SMILESCc1cccc2c1cc(-c1ccc(C(F)(F)F)cc1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C21H20F3NO2/c1-13-6-5-7-17-16(13)12-18(25(17)19(26)27-20(2,3)4)14-8-10-15(11-9-14)21(22,23)24/h5-12H,1-4H3
InChIKeyVUCZOUSFOZBVND-UHFFFAOYSA-N
MW375.39 g/mol
LogP6.42
Rot. Bonds1

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

tert-butyl 4-methyl-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate (PubChem CID 57432052) has the molecular formula C21H20F3NO2 and a molecular weight of 375.39 g/mol. Its IUPAC name is tert-butyl 4-methyl-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate
PubChem CID57432052
Molecular FormulaC21H20F3NO2
Molecular Weight375.39 g/mol
Exact Mass375.14
IUPAC Nametert-butyl 4-methyl-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate
SMILESCc1cccc2c1cc(-c1ccc(C(F)(F)F)cc1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C21H20F3NO2/c1-13-6-5-7-17-16(13)12-18(25(17)19(26)27-20(2,3)4)14-8-10-15(11-9-14)21(22,23)24/h5-12H,1-4H3
InChIKeyVUCZOUSFOZBVND-UHFFFAOYSA-N
XLogP6.42
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.39
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-methyl-2-[4-(trifluoromethyl)phenyl]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

9-Acetyl-9H-carbazole
CID 95837
Ethyl 3-methyl-9H-carbazole-9-carboxylate
CID 10354902
tert-butyl 2-[4-(cyanomethyl)phenyl]-1H-indole-1-carboxylate
CID 25190804
tert-butyl 2-[4-(2-cyanoethyl)phenyl]-1H-indole-1-carboxylate
CID 25190805
tert-butyl 2-[4-(3-hydroxypropyl)phenyl]-1H-indole-1-carboxylate
CID 25190806
3-(4-{1-[(tert-butoxy)carbonyl]-1H-indol-2-yl}phenyl)propanoic acid
CID 25190808
tert-butyl 2-[4-(2-carbamoylethyl)phenyl]-1H-indole-1-carboxylate
CID 25190809
9-methyl-2-(trifluoromethyl)-9H-carbazole
CID 49799223
1-(tert-Butoxycarbonyl)indole-2-boronic Acid (contains varying amounts of Anhydride)
CID 2773302
tert-Butyl 2-bromo-3-methyl-1H-indole-1-carboxylate
CID 10542950
tert-butyl 2-[4-(aminomethyl)phenyl]-1H-indole-1-carboxylate
CID 25190803
tert-butyl 2-{4-[(1E)-2-carbamoyleth-1-en-1-yl]phenyl}-1H-indole-1-carboxylate
CID 25190810

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate (CID 57432052) is tert-butyl 4-methyl-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate is Cc1cccc2c1cc(-c1ccc(C(F)(F)F)cc1)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-methyl-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate?
The InChIKey is VUCZOUSFOZBVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO2/c1-13-6-5-7-17-16(13)12-18(25(17)19(26)27-20(2,3)4)14-8-10-15(11-9-14)21(22,23)24/h5-12H,1-4H3.
What are the key properties of tert-butyl 4-methyl-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate?
tert-butyl 4-methyl-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate has a molecular weight of 375.39 g/mol, XLogP of 6.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate is sourced from PubChem (CID 57432052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).