tert-butyl N-[[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methyl]carbamate

C20H21FN2O2S — CID 57461316

IUPACtert-butyl N-[[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccccc1Sc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C20H21FN2O2S/c1-20(2,3)25-19(24)23-11-13-6-4-5-7-17(13)26-18-12-22-16-9-8-14(21)10-15(16)18/h4-10,12,22H,11H2,1-3H3,(H,23,24)
InChIKeyNBQGUDRSFXTZTL-UHFFFAOYSA-N
MW372.47 g/mol
LogP5.48
Rot. Bonds4

About tert-butyl N-[[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methyl]carbamate

tert-butyl N-[[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methyl]carbamate (PubChem CID 57461316) has the molecular formula C20H21FN2O2S and a molecular weight of 372.47 g/mol. Its IUPAC name is tert-butyl N-[[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methyl]carbamate
PubChem CID57461316
Molecular FormulaC20H21FN2O2S
Molecular Weight372.47 g/mol
Exact Mass372.13
IUPAC Nametert-butyl N-[[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccccc1Sc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C20H21FN2O2S/c1-20(2,3)25-19(24)23-11-13-6-4-5-7-17(13)26-18-12-22-16-9-8-14(21)10-15(16)18/h4-10,12,22H,11H2,1-3H3,(H,23,24)
InChIKeyNBQGUDRSFXTZTL-UHFFFAOYSA-N
XLogP5.48
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.47
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methyl]carbamate (CID 57461316) is tert-butyl N-[[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccccc1Sc1c[nH]c2ccc(F)cc12.
What is the InChIKey of tert-butyl N-[[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methyl]carbamate?
The InChIKey is NBQGUDRSFXTZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2S/c1-20(2,3)25-19(24)23-11-13-6-4-5-7-17(13)26-18-12-22-16-9-8-14(21)10-15(16)18/h4-10,12,22H,11H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methyl]carbamate?
tert-butyl N-[[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methyl]carbamate has a molecular weight of 372.47 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methyl]carbamate is sourced from PubChem (CID 57461316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).