[(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate

C33H32FN3O4 — CID 59425038

About [(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate

[(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate (PubChem CID 59425038) has the molecular formula C33H32FN3O4 and a molecular weight of 553.63 g/mol. Its IUPAC name is [(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
• PubChem CID: 59425038
• Molecular Formula: C33H32FN3O4
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.24
• IUPAC Name: [(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C33H32FN3O4/c1-21(22-5-9-24(34)10-6-22)40-33(38)36-25-11-7-23(8-12-25)32-30(20-35)29-14-13-28(41-27-15-17-39-18-16-27)19-31(29)37(32)26-3-2-4-26/h5-14,19,21,26-27H,2-4,15-18H2,1H3,(H,36,38)/t21-/m1/s1
• InChIKey: UJGIFQQZFKIEFJ-OAQYLSRUSA-N
• XLogP: 7.91
• TPSA: 85.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?

The IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate (CID 59425038) is [(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate.

What is the SMILES notation for [(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?

The canonical SMILES for [(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate is C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)c1ccc(F)cc1.

What is the InChIKey of [(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?

The InChIKey is UJGIFQQZFKIEFJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H32FN3O4/c1-21(22-5-9-24(34)10-6-22)40-33(38)36-25-11-7-23(8-12-25)32-30(20-35)29-14-13-28(41-27-15-17-39-18-16-27)19-31(29)37(32)26-3-2-4-26/h5-14,19,21,26-27H,2-4,15-18H2,1H3,(H,36,38)/t21-/m1/s1.

What are the key properties of [(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?

[(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate has a molecular weight of 553.63 g/mol, XLogP of 7.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59425038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).