tert-butyl N-[[6-bromo-1-(2,2-dimethylpropanoyl)-5-fluoroindol-3-yl]methyl]carbamate

C19H24BrFN2O3 — CID 169304651

IUPACtert-butyl N-[[6-bromo-1-(2,2-dimethylpropanoyl)-5-fluoroindol-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn(C(=O)C(C)(C)C)c2cc(Br)c(F)cc12
InChIInChI=1S/C19H24BrFN2O3/c1-18(2,3)16(24)23-10-11(9-22-17(25)26-19(4,5)6)12-7-14(21)13(20)8-15(12)23/h7-8,10H,9H2,1-6H3,(H,22,25)
InChIKeyUBYCHBWCFJHRPW-UHFFFAOYSA-N
MW427.31 g/mol
LogP5.25
Rot. Bonds2

About tert-butyl N-[[6-bromo-1-(2,2-dimethylpropanoyl)-5-fluoroindol-3-yl]methyl]carbamate

tert-butyl N-[[6-bromo-1-(2,2-dimethylpropanoyl)-5-fluoroindol-3-yl]methyl]carbamate (PubChem CID 169304651) has the molecular formula C19H24BrFN2O3 and a molecular weight of 427.31 g/mol. Its IUPAC name is tert-butyl N-[[6-bromo-1-(2,2-dimethylpropanoyl)-5-fluoroindol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-bromo-1-(2,2-dimethylpropanoyl)-5-fluoroindol-3-yl]methyl]carbamate
PubChem CID169304651
Molecular FormulaC19H24BrFN2O3
Molecular Weight427.31 g/mol
Exact Mass426.10
IUPAC Nametert-butyl N-[[6-bromo-1-(2,2-dimethylpropanoyl)-5-fluoroindol-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn(C(=O)C(C)(C)C)c2cc(Br)c(F)cc12
InChIInChI=1S/C19H24BrFN2O3/c1-18(2,3)16(24)23-10-11(9-22-17(25)26-19(4,5)6)12-7-14(21)13(20)8-15(12)23/h7-8,10H,9H2,1-6H3,(H,22,25)
InChIKeyUBYCHBWCFJHRPW-UHFFFAOYSA-N
XLogP5.25
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.31
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]carbamate
CID 167724582
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate
CID 107591546
tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]propyl]carbamate
CID 176515908
methyl 5-bromo-4-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate
CID 135304474
tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
CID 104776214
tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]carbamate
CID 53349637
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[(5-chloro-1H-indol-3-yl)methyl]carbamate
CID 71299888
tert-butyl N-[(1-propyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)methyl]carbamate
CID 83983745
4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate
CID 159358876
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-bromo-1-(2,2-dimethylpropanoyl)-5-fluoroindol-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-bromo-1-(2,2-dimethylpropanoyl)-5-fluoroindol-3-yl]methyl]carbamate (CID 169304651) is tert-butyl N-[[6-bromo-1-(2,2-dimethylpropanoyl)-5-fluoroindol-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-bromo-1-(2,2-dimethylpropanoyl)-5-fluoroindol-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-bromo-1-(2,2-dimethylpropanoyl)-5-fluoroindol-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cn(C(=O)C(C)(C)C)c2cc(Br)c(F)cc12.
What is the InChIKey of tert-butyl N-[[6-bromo-1-(2,2-dimethylpropanoyl)-5-fluoroindol-3-yl]methyl]carbamate?
The InChIKey is UBYCHBWCFJHRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrFN2O3/c1-18(2,3)16(24)23-10-11(9-22-17(25)26-19(4,5)6)12-7-14(21)13(20)8-15(12)23/h7-8,10H,9H2,1-6H3,(H,22,25).
What are the key properties of tert-butyl N-[[6-bromo-1-(2,2-dimethylpropanoyl)-5-fluoroindol-3-yl]methyl]carbamate?
tert-butyl N-[[6-bromo-1-(2,2-dimethylpropanoyl)-5-fluoroindol-3-yl]methyl]carbamate has a molecular weight of 427.31 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-bromo-1-(2,2-dimethylpropanoyl)-5-fluoroindol-3-yl]methyl]carbamate is sourced from PubChem (CID 169304651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).