tert-butyl N-[2-[5-fluoro-2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate

C22H24F2N2O2S — CID 69028499

About tert-butyl N-[2-[5-fluoro-2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate

tert-butyl N-[2-[5-fluoro-2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate (PubChem CID 69028499) has the molecular formula C22H24F2N2O2S and a molecular weight of 418.51 g/mol. Its IUPAC name is tert-butyl N-[2-[5-fluoro-2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[5-fluoro-2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate
• PubChem CID: 69028499
• Molecular Formula: C22H24F2N2O2S
• Molecular Weight: 418.51 g/mol
• Exact Mass: 418.15
• IUPAC Name: tert-butyl N-[2-[5-fluoro-2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate
• SMILES: CN(CCc1cc(F)ccc1Sc1c[nH]c2cc(F)ccc12)C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H24F2N2O2S/c1-22(2,3)28-21(27)26(4)10-9-14-11-15(23)6-8-19(14)29-20-13-25-18-12-16(24)5-7-17(18)20/h5-8,11-13,25H,9-10H2,1-4H3
• InChIKey: QSRCKMZEVOEMNG-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.51
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-fluoro-2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[5-fluoro-2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate (CID 69028499) is tert-butyl N-[2-[5-fluoro-2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[5-fluoro-2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[5-fluoro-2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate is CN(CCc1cc(F)ccc1Sc1c[nH]c2cc(F)ccc12)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[5-fluoro-2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate?

The InChIKey is QSRCKMZEVOEMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O2S/c1-22(2,3)28-21(27)26(4)10-9-14-11-15(23)6-8-19(14)29-20-13-25-18-12-16(24)5-7-17(18)20/h5-8,11-13,25H,9-10H2,1-4H3.

What are the key properties of tert-butyl N-[2-[5-fluoro-2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate?

tert-butyl N-[2-[5-fluoro-2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate has a molecular weight of 418.51 g/mol, XLogP of 6.01, 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-[5-fluoro-2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 69028499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).