tert-butyl N-[2-[2-[(7-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate

C22H25FN2O2S — CID 69027763

IUPACtert-butyl N-[2-[2-[(7-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate
SMILESCN(CCc1ccccc1Sc1c[nH]c2c(F)cccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C22H25FN2O2S/c1-22(2,3)27-21(26)25(4)13-12-15-8-5-6-11-18(15)28-19-14-24-20-16(19)9-7-10-17(20)23/h5-11,14,24H,12-13H2,1-4H3
InChIKeySASGYZAKDOJAHT-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.87
Rot. Bonds5

About tert-butyl N-[2-[2-[(7-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate

tert-butyl N-[2-[2-[(7-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate (PubChem CID 69027763) has the molecular formula C22H25FN2O2S and a molecular weight of 400.52 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(7-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[(7-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate
PubChem CID69027763
Molecular FormulaC22H25FN2O2S
Molecular Weight400.52 g/mol
Exact Mass400.16
IUPAC Nametert-butyl N-[2-[2-[(7-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate
SMILESCN(CCc1ccccc1Sc1c[nH]c2c(F)cccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C22H25FN2O2S/c1-22(2,3)27-21(26)25(4)13-12-15-8-5-6-11-18(15)28-19-14-24-20-16(19)9-7-10-17(20)23/h5-11,14,24H,12-13H2,1-4H3
InChIKeySASGYZAKDOJAHT-UHFFFAOYSA-N
XLogP5.87
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[(7-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[2-[(7-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate (CID 69027763) is tert-butyl N-[2-[2-[(7-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[(7-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[2-[(7-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate is CN(CCc1ccccc1Sc1c[nH]c2c(F)cccc12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-[(7-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate?
The InChIKey is SASGYZAKDOJAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2S/c1-22(2,3)27-21(26)25(4)13-12-15-8-5-6-11-18(15)28-19-14-24-20-16(19)9-7-10-17(20)23/h5-11,14,24H,12-13H2,1-4H3.
What are the key properties of tert-butyl N-[2-[2-[(7-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[2-[(7-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate has a molecular weight of 400.52 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[(7-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 69027763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).