tert-butyl 4-[2-(trifluoromethyl)-1H-indol-4-yl]piperazine-1-carboxylate

C18H22F3N3O2 — CID 139439684

IUPACtert-butyl 4-[2-(trifluoromethyl)-1H-indol-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3[nH]c(C(F)(F)F)cc23)CC1
InChIInChI=1S/C18H22F3N3O2/c1-17(2,3)26-16(25)24-9-7-23(8-10-24)14-6-4-5-13-12(14)11-15(22-13)18(19,20)21/h4-6,11,22H,7-10H2,1-3H3
InChIKeyZLHFEKVRCJBVOQ-UHFFFAOYSA-N
MW369.39 g/mol
LogP4.24
Rot. Bonds1

About tert-butyl 4-[2-(trifluoromethyl)-1H-indol-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-(trifluoromethyl)-1H-indol-4-yl]piperazine-1-carboxylate (PubChem CID 139439684) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is tert-butyl 4-[2-(trifluoromethyl)-1H-indol-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(trifluoromethyl)-1H-indol-4-yl]piperazine-1-carboxylate
PubChem CID139439684
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC Nametert-butyl 4-[2-(trifluoromethyl)-1H-indol-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3[nH]c(C(F)(F)F)cc23)CC1
InChIInChI=1S/C18H22F3N3O2/c1-17(2,3)26-16(25)24-9-7-23(8-10-24)14-6-4-5-13-12(14)11-15(22-13)18(19,20)21/h4-6,11,22H,7-10H2,1-3H3
InChIKeyZLHFEKVRCJBVOQ-UHFFFAOYSA-N
XLogP4.24
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 8-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxylate
CID 2937007
1-(3,4-Dihydro-1H-pyrido[4,3-B]indol-2(5H)-YL)ethanone
CID 648697
1-(3,4-dihydro-1H-pyrido[4,3-b]indol-2(5H)-yl)-2,2,2-trifluoroethanone
CID 933436
N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 23113528
2-Acetyl-1,2,3,4-Tetrahydro-Beta-Carboline
CID 13901908
tert-butyl N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]carbamate
CID 155529746
methyl N-[2-[2-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate
CID 155568920
Tert-butyl 1-[1-[[2-(tert-butylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]ethenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 168280853
1-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)butan-1-one
CID 666793
2-Spiro(1-ethoxycarbonylpiperiden-4-yl)-2,3,4,9-tetrahydro-1H-carbazole
CID 2810279
US11142526, Example 52
CID 137533021
US11142526, Example 58
CID 137533046

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(trifluoromethyl)-1H-indol-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(trifluoromethyl)-1H-indol-4-yl]piperazine-1-carboxylate (CID 139439684) is tert-butyl 4-[2-(trifluoromethyl)-1H-indol-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(trifluoromethyl)-1H-indol-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(trifluoromethyl)-1H-indol-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc3[nH]c(C(F)(F)F)cc23)CC1.
What is the InChIKey of tert-butyl 4-[2-(trifluoromethyl)-1H-indol-4-yl]piperazine-1-carboxylate?
The InChIKey is ZLHFEKVRCJBVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c1-17(2,3)26-16(25)24-9-7-23(8-10-24)14-6-4-5-13-12(14)11-15(22-13)18(19,20)21/h4-6,11,22H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(trifluoromethyl)-1H-indol-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-(trifluoromethyl)-1H-indol-4-yl]piperazine-1-carboxylate has a molecular weight of 369.39 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(trifluoromethyl)-1H-indol-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139439684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).