tert-butyl 3-[[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C28H32N4O4S — CID 123296267

About tert-butyl 3-[[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 3-[[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 123296267) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 g/mol. Its IUPAC name is tert-butyl 3-[[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 123296267
• Molecular Formula: C28H32N4O4S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.21
• IUPAC Name: tert-butyl 3-[[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CN1C(=O)Cc2ccc(-c3ccc(CC(C#N)NC(=O)C4C5CCC(C5)N4C(=O)OC(C)(C)C)s3)cc21
• InChI: InChI=1S/C28H32N4O4S/c1-28(2,3)36-27(35)32-20-8-7-18(11-20)25(32)26(34)30-19(15-29)14-21-9-10-23(37-21)17-6-5-16-13-24(33)31(4)22(16)12-17/h5-6,9-10,12,18-20,25H,7-8,11,13-14H2,1-4H3,(H,30,34)
• InChIKey: LYUHGWDOHWMWKC-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 102.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 3-[[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 123296267) is tert-butyl 3-[[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 3-[[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 3-[[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CN1C(=O)Cc2ccc(-c3ccc(CC(C#N)NC(=O)C4C5CCC(C5)N4C(=O)OC(C)(C)C)s3)cc21.

What is the InChIKey of tert-butyl 3-[[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is LYUHGWDOHWMWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4S/c1-28(2,3)36-27(35)32-20-8-7-18(11-20)25(32)26(34)30-19(15-29)14-21-9-10-23(37-21)17-6-5-16-13-24(33)31(4)22(16)12-17/h5-6,9-10,12,18-20,25H,7-8,11,13-14H2,1-4H3,(H,30,34).

What are the key properties of tert-butyl 3-[[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 3-[[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 520.66 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 123296267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).