tert-butyl N-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]carbamate

C21H22ClFN2O2 — CID 171644161

IUPACtert-butyl N-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cc(-c2cc3ccccc3[nH]2)c(Cl)cc1F
InChIInChI=1S/C21H22ClFN2O2/c1-21(2,3)27-20(26)24-9-8-13-10-15(16(22)12-17(13)23)19-11-14-6-4-5-7-18(14)25-19/h4-7,10-12,25H,8-9H2,1-3H3,(H,24,26)
InChIKeyBMSZMAIZWBKUNR-UHFFFAOYSA-N
MW388.87 g/mol
LogP5.69
Rot. Bonds4

About tert-butyl N-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]carbamate

tert-butyl N-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]carbamate (PubChem CID 171644161) has the molecular formula C21H22ClFN2O2 and a molecular weight of 388.87 g/mol. Its IUPAC name is tert-butyl N-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]carbamate
PubChem CID171644161
Molecular FormulaC21H22ClFN2O2
Molecular Weight388.87 g/mol
Exact Mass388.14
IUPAC Nametert-butyl N-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cc(-c2cc3ccccc3[nH]2)c(Cl)cc1F
InChIInChI=1S/C21H22ClFN2O2/c1-21(2,3)27-20(26)24-9-8-13-10-15(16(22)12-17(13)23)19-11-14-6-4-5-7-18(14)25-19/h4-7,10-12,25H,8-9H2,1-3H3,(H,24,26)
InChIKeyBMSZMAIZWBKUNR-UHFFFAOYSA-N
XLogP5.69
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.87
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]carbamate (CID 171644161) is tert-butyl N-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cc(-c2cc3ccccc3[nH]2)c(Cl)cc1F.
What is the InChIKey of tert-butyl N-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]carbamate?
The InChIKey is BMSZMAIZWBKUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O2/c1-21(2,3)27-20(26)24-9-8-13-10-15(16(22)12-17(13)23)19-11-14-6-4-5-7-18(14)25-19/h4-7,10-12,25H,8-9H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl N-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]carbamate has a molecular weight of 388.87 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]carbamate is sourced from PubChem (CID 171644161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).