tert-butyl N-[dideuterio-[2-(trifluoromethyl)-1H-indol-5-yl]methyl]carbamate

C15H17F3N2O2 — CID 89136678

IUPACtert-butyl N-[dideuterio-[2-(trifluoromethyl)-1H-indol-5-yl]methyl]carbamate
SMILES[2H]C([2H])(NC(=O)OC(C)(C)C)c1ccc2[nH]c(C(F)(F)F)cc2c1
InChIInChI=1S/C15H17F3N2O2/c1-14(2,3)22-13(21)19-8-9-4-5-11-10(6-9)7-12(20-11)15(16,17)18/h4-7,20H,8H2,1-3H3,(H,19,21)/i8D2
InChIKeyDXYDHPDMEUMRHZ-MGVXTIMCSA-N
MW316.32 g/mol
LogP4.21
Rot. Bonds2

About tert-butyl N-[dideuterio-[2-(trifluoromethyl)-1H-indol-5-yl]methyl]carbamate

tert-butyl N-[dideuterio-[2-(trifluoromethyl)-1H-indol-5-yl]methyl]carbamate (PubChem CID 89136678) has the molecular formula C15H17F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is tert-butyl N-[dideuterio-[2-(trifluoromethyl)-1H-indol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[dideuterio-[2-(trifluoromethyl)-1H-indol-5-yl]methyl]carbamate
PubChem CID89136678
Molecular FormulaC15H17F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Nametert-butyl N-[dideuterio-[2-(trifluoromethyl)-1H-indol-5-yl]methyl]carbamate
SMILES[2H]C([2H])(NC(=O)OC(C)(C)C)c1ccc2[nH]c(C(F)(F)F)cc2c1
InChIInChI=1S/C15H17F3N2O2/c1-14(2,3)22-13(21)19-8-9-4-5-11-10(6-9)7-12(20-11)15(16,17)18/h4-7,20H,8H2,1-3H3,(H,19,21)/i8D2
InChIKeyDXYDHPDMEUMRHZ-MGVXTIMCSA-N
XLogP4.21
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze tert-butyl N-[dideuterio-[2-(trifluoromethyl)-1H-indol-5-yl]methyl]carbamate 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

tert-butyl N-(1H-indazol-5-ylmethyl)carbamate
CID 59462463
tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate
CID 59636849
tert-butyl N-[(2-ethyl-3H-benzimidazol-5-yl)methyl]carbamate
CID 142258214
5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1H-indole-2-carboxylic acid
CID 134272195
[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-5-yl] 2-methylbutanoate
CID 166164154
tert-butyl N-[2-[(2-carbonochloridoyl-1H-indol-5-yl)oxy]ethyl]carbamate
CID 156896958
2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate
CID 158336807
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]carbamate
CID 71089085
tert-butyl N-[2-(aminomethyl)-1H-indol-5-yl]carbamate
CID 83825817
tert-butyl N-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethyl]carbamate
CID 546504
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[dideuterio-[2-(trifluoromethyl)-1H-indol-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[dideuterio-[2-(trifluoromethyl)-1H-indol-5-yl]methyl]carbamate (CID 89136678) is tert-butyl N-[dideuterio-[2-(trifluoromethyl)-1H-indol-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[dideuterio-[2-(trifluoromethyl)-1H-indol-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[dideuterio-[2-(trifluoromethyl)-1H-indol-5-yl]methyl]carbamate is [2H]C([2H])(NC(=O)OC(C)(C)C)c1ccc2[nH]c(C(F)(F)F)cc2c1.
What is the InChIKey of tert-butyl N-[dideuterio-[2-(trifluoromethyl)-1H-indol-5-yl]methyl]carbamate?
The InChIKey is DXYDHPDMEUMRHZ-MGVXTIMCSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c1-14(2,3)22-13(21)19-8-9-4-5-11-10(6-9)7-12(20-11)15(16,17)18/h4-7,20H,8H2,1-3H3,(H,19,21)/i8D2.
What are the key properties of tert-butyl N-[dideuterio-[2-(trifluoromethyl)-1H-indol-5-yl]methyl]carbamate?
tert-butyl N-[dideuterio-[2-(trifluoromethyl)-1H-indol-5-yl]methyl]carbamate has a molecular weight of 316.32 g/mol, XLogP of 4.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[dideuterio-[2-(trifluoromethyl)-1H-indol-5-yl]methyl]carbamate is sourced from PubChem (CID 89136678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).