tert-butyl N-[(2S)-1-[5-fluoro-6-(trifluoromethyl)indol-1-yl]propan-2-yl]carbamate

C17H20F4N2O2 — CID 54047981

IUPACtert-butyl N-[(2S)-1-[5-fluoro-6-(trifluoromethyl)indol-1-yl]propan-2-yl]carbamate
SMILESC[C@@H](Cn1ccc2cc(F)c(C(F)(F)F)cc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H20F4N2O2/c1-10(22-15(24)25-16(2,3)4)9-23-6-5-11-7-13(18)12(8-14(11)23)17(19,20)21/h5-8,10H,9H2,1-4H3,(H,22,24)/t10-/m0/s1
InChIKeyLQWVGLJWEWMDRJ-JTQLQIEISA-N
MW360.35 g/mol
LogP4.71
Rot. Bonds3

About tert-butyl N-[(2S)-1-[5-fluoro-6-(trifluoromethyl)indol-1-yl]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[5-fluoro-6-(trifluoromethyl)indol-1-yl]propan-2-yl]carbamate (PubChem CID 54047981) has the molecular formula C17H20F4N2O2 and a molecular weight of 360.35 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[5-fluoro-6-(trifluoromethyl)indol-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[5-fluoro-6-(trifluoromethyl)indol-1-yl]propan-2-yl]carbamate
PubChem CID54047981
Molecular FormulaC17H20F4N2O2
Molecular Weight360.35 g/mol
Exact Mass360.15
IUPAC Nametert-butyl N-[(2S)-1-[5-fluoro-6-(trifluoromethyl)indol-1-yl]propan-2-yl]carbamate
SMILESC[C@@H](Cn1ccc2cc(F)c(C(F)(F)F)cc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H20F4N2O2/c1-10(22-15(24)25-16(2,3)4)9-23-6-5-11-7-13(18)12(8-14(11)23)17(19,20)21/h5-8,10H,9H2,1-4H3,(H,22,24)/t10-/m0/s1
InChIKeyLQWVGLJWEWMDRJ-JTQLQIEISA-N
XLogP4.71
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2S)-1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate
CID 54119275
tert-butyl N-[1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate
CID 22612704
tert-butyl N-[1-[5-fluoro-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate
CID 22612719
1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopyridine-4-carboxylic acid
CID 175531214
5-fluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylic acid
CID 175390386
methyl 5-fluoro-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylate
CID 167442348
methyl 5-fluoro-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxopyridine-3-carboxylate
CID 167472218
tert-butyl N-[2-[2-acetyl-5-fluoro-6-(trifluoromethyl)indol-1-yl]ethyl]carbamate
CID 68891708
tert-butyl N-[1-(8,9-dihydro-7H-pyrano[2,3-g]indol-1-yl)propan-2-yl]carbamate
CID 22282652
tert-butyl N-[(2S)-1-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl]carbamate
CID 54245996
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423
5-fluoro-1-(2-methylpropyl)indole-6-carboxylic acid
CID 171845746

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[5-fluoro-6-(trifluoromethyl)indol-1-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[5-fluoro-6-(trifluoromethyl)indol-1-yl]propan-2-yl]carbamate (CID 54047981) is tert-butyl N-[(2S)-1-[5-fluoro-6-(trifluoromethyl)indol-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[5-fluoro-6-(trifluoromethyl)indol-1-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[5-fluoro-6-(trifluoromethyl)indol-1-yl]propan-2-yl]carbamate is C[C@@H](Cn1ccc2cc(F)c(C(F)(F)F)cc21)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[5-fluoro-6-(trifluoromethyl)indol-1-yl]propan-2-yl]carbamate?
The InChIKey is LQWVGLJWEWMDRJ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H20F4N2O2/c1-10(22-15(24)25-16(2,3)4)9-23-6-5-11-7-13(18)12(8-14(11)23)17(19,20)21/h5-8,10H,9H2,1-4H3,(H,22,24)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[5-fluoro-6-(trifluoromethyl)indol-1-yl]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[5-fluoro-6-(trifluoromethyl)indol-1-yl]propan-2-yl]carbamate has a molecular weight of 360.35 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[5-fluoro-6-(trifluoromethyl)indol-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 54047981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).