tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate

C24H24ClFN4O3S — CID 3799755

About tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate

tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate (PubChem CID 3799755) has the molecular formula C24H24ClFN4O3S and a molecular weight of 503.00 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate
• PubChem CID: 3799755
• Molecular Formula: C24H24ClFN4O3S
• Molecular Weight: 503.00 g/mol
• Exact Mass: 502.12
• IUPAC Name: tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)c1nnc(SCc2c(F)cccc2Cl)o1
• InChI: InChI=1S/C24H24ClFN4O3S/c1-24(2,3)33-22(31)28-20(11-14-12-27-19-10-5-4-7-15(14)19)21-29-30-23(32-21)34-13-16-17(25)8-6-9-18(16)26/h4-10,12,20,27H,11,13H2,1-3H3,(H,28,31)
• InChIKey: DZONYOVZAPJGSV-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 93.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.00
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate (CID 3799755) is tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate is CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)c1nnc(SCc2c(F)cccc2Cl)o1.

What is the InChIKey of tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate?

The InChIKey is DZONYOVZAPJGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O3S/c1-24(2,3)33-22(31)28-20(11-14-12-27-19-10-5-4-7-15(14)19)21-29-30-23(32-21)34-13-16-17(25)8-6-9-18(16)26/h4-10,12,20,27H,11,13H2,1-3H3,(H,28,31).

What are the key properties of tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate?

tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate has a molecular weight of 503.00 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 3799755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).