tert-butyl 2-[5-[4-(2-cyclopentyl-1H-indol-6-yl)-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C33H44N4O2 — CID 91107616

About tert-butyl 2-[5-[4-(2-cyclopentyl-1H-indol-6-yl)-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-[4-(2-cyclopentyl-1H-indol-6-yl)-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 91107616) has the molecular formula C33H44N4O2 and a molecular weight of 528.74 g/mol. Its IUPAC name is tert-butyl 2-[5-[4-(2-cyclopentyl-1H-indol-6-yl)-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[4-(2-cyclopentyl-1H-indol-6-yl)-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 91107616
• Molecular Formula: C33H44N4O2
• Molecular Weight: 528.74 g/mol
• Exact Mass: 528.35
• IUPAC Name: tert-butyl 2-[5-[4-(2-cyclopentyl-1H-indol-6-yl)-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1c1ncc(C23CCC(c4ccc5cc(C6CCCC6)[nH]c5c4)(CC2)CC3)[nH]1
• InChI: InChI=1S/C33H44N4O2/c1-31(2,3)39-30(38)37-18-6-9-27(37)29-34-21-28(36-29)33-15-12-32(13-16-33,14-17-33)24-11-10-23-19-25(35-26(23)20-24)22-7-4-5-8-22/h10-11,19-22,27,35H,4-9,12-18H2,1-3H3,(H,34,36)
• InChIKey: GRQGKJJJJNOAAQ-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 74.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.74
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[4-(2-cyclopentyl-1H-indol-6-yl)-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[5-[4-(2-cyclopentyl-1H-indol-6-yl)-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 91107616) is tert-butyl 2-[5-[4-(2-cyclopentyl-1H-indol-6-yl)-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[5-[4-(2-cyclopentyl-1H-indol-6-yl)-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[5-[4-(2-cyclopentyl-1H-indol-6-yl)-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ncc(C23CCC(c4ccc5cc(C6CCCC6)[nH]c5c4)(CC2)CC3)[nH]1.

What is the InChIKey of tert-butyl 2-[5-[4-(2-cyclopentyl-1H-indol-6-yl)-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is GRQGKJJJJNOAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O2/c1-31(2,3)39-30(38)37-18-6-9-27(37)29-34-21-28(36-29)33-15-12-32(13-16-33,14-17-33)24-11-10-23-19-25(35-26(23)20-24)22-7-4-5-8-22/h10-11,19-22,27,35H,4-9,12-18H2,1-3H3,(H,34,36).

What are the key properties of tert-butyl 2-[5-[4-(2-cyclopentyl-1H-indol-6-yl)-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[5-[4-(2-cyclopentyl-1H-indol-6-yl)-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 528.74 g/mol, XLogP of 8.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[4-(2-cyclopentyl-1H-indol-6-yl)-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91107616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).