tert-butyl 3-[[1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate

C31H36N4O4 — CID 123986745

About tert-butyl 3-[[1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl 3-[[1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 123986745) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is tert-butyl 3-[[1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 123986745
• Molecular Formula: C31H36N4O4
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.27
• IUPAC Name: tert-butyl 3-[[1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
• SMILES: CN1C(=O)Cc2ccc(-c3ccc(CC(C#N)NC(=O)C4C5CCC(CC5)N4C(=O)OC(C)(C)C)cc3)cc21
• InChI: InChI=1S/C31H36N4O4/c1-31(2,3)39-30(38)35-25-13-11-21(12-14-25)28(35)29(37)33-24(18-32)15-19-5-7-20(8-6-19)22-9-10-23-17-27(36)34(4)26(23)16-22/h5-10,16,21,24-25,28H,11-15,17H2,1-4H3,(H,33,37)
• InChIKey: JQYWLRDUTKWXIP-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 102.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of tert-butyl 3-[[1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 123986745) is tert-butyl 3-[[1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate.

What is the SMILES notation for tert-butyl 3-[[1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?

The canonical SMILES for tert-butyl 3-[[1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate is CN1C(=O)Cc2ccc(-c3ccc(CC(C#N)NC(=O)C4C5CCC(CC5)N4C(=O)OC(C)(C)C)cc3)cc21.

What is the InChIKey of tert-butyl 3-[[1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?

The InChIKey is JQYWLRDUTKWXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4/c1-31(2,3)39-30(38)35-25-13-11-21(12-14-25)28(35)29(37)33-24(18-32)15-19-5-7-20(8-6-19)22-9-10-23-17-27(36)34(4)26(23)16-22/h5-10,16,21,24-25,28H,11-15,17H2,1-4H3,(H,33,37).

What are the key properties of tert-butyl 3-[[1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?

tert-butyl 3-[[1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 528.65 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 123986745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).