ethyl 1'-[[1-(4-acetyloxybutyl)-4,5-diethylimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;ethyl 1'-[[4,5-diethyl-1-(4-hydroxybutyl)imidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate

C52H70N8O9 — CID 159629701

About ethyl 1'-[[1-(4-acetyloxybutyl)-4,5-diethylimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;ethyl 1'-[[4,5-diethyl-1-(4-hydroxybutyl)imidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate

ethyl 1'-[[1-(4-acetyloxybutyl)-4,5-diethylimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;ethyl 1'-[[4,5-diethyl-1-(4-hydroxybutyl)imidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate (PubChem CID 159629701) has the molecular formula C52H70N8O9 and a molecular weight of 951.18 g/mol. Its IUPAC name is ethyl 1'-[[1-(4-acetyloxybutyl)-4,5-diethylimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;ethyl 1'-[[4,5-diethyl-1-(4-hydroxybutyl)imidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1'-[[1-(4-acetyloxybutyl)-4,5-diethylimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;ethyl 1'-[[4,5-diethyl-1-(4-hydroxybutyl)imidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
• PubChem CID: 159629701
• Molecular Formula: C52H70N8O9
• Molecular Weight: 951.18 g/mol
• Exact Mass: 950.53
• IUPAC Name: ethyl 1'-[[1-(4-acetyloxybutyl)-4,5-diethylimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;ethyl 1'-[[4,5-diethyl-1-(4-hydroxybutyl)imidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
• SMILES: CCOC(=O)N1CC2(C1)C(=O)N(Cc1nc(CC)c(CC)n1CCCCO)c1ccccc12.CCOC(=O)N1CC2(C1)C(=O)N(Cc1nc(CC)c(CC)n1CCCCOC(C)=O)c1ccccc12
• InChI: InChI=1S/C27H36N4O5.C25H34N4O4/c1-5-21-22(6-2)30(14-10-11-15-36-19(4)32)24(28-21)16-31-23-13-9-8-12-20(23)27(25(31)33)17-29(18-27)26(34)35-7-3;1-4-19-20(5-2)28(13-9-10-14-30)22(26-19)15-29-21-12-8-7-11-18(21)25(23(29)31)16-27(17-25)24(32)33-6-3/h8-9,12-13H,5-7,10-11,14-18H2,1-4H3;7-8,11-12,30H,4-6,9-10,13-17H2,1-3H3
• InChIKey: MOYPAYJGTSFLDU-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 181.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.18
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1'-[[1-(4-acetyloxybutyl)-4,5-diethylimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;ethyl 1'-[[4,5-diethyl-1-(4-hydroxybutyl)imidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?

The IUPAC name of ethyl 1'-[[1-(4-acetyloxybutyl)-4,5-diethylimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;ethyl 1'-[[4,5-diethyl-1-(4-hydroxybutyl)imidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate (CID 159629701) is ethyl 1'-[[1-(4-acetyloxybutyl)-4,5-diethylimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;ethyl 1'-[[4,5-diethyl-1-(4-hydroxybutyl)imidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate.

What is the SMILES notation for ethyl 1'-[[1-(4-acetyloxybutyl)-4,5-diethylimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;ethyl 1'-[[4,5-diethyl-1-(4-hydroxybutyl)imidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?

The canonical SMILES for ethyl 1'-[[1-(4-acetyloxybutyl)-4,5-diethylimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;ethyl 1'-[[4,5-diethyl-1-(4-hydroxybutyl)imidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate is CCOC(=O)N1CC2(C1)C(=O)N(Cc1nc(CC)c(CC)n1CCCCO)c1ccccc12.CCOC(=O)N1CC2(C1)C(=O)N(Cc1nc(CC)c(CC)n1CCCCOC(C)=O)c1ccccc12.

What is the InChIKey of ethyl 1'-[[1-(4-acetyloxybutyl)-4,5-diethylimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;ethyl 1'-[[4,5-diethyl-1-(4-hydroxybutyl)imidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?

The InChIKey is MOYPAYJGTSFLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5.C25H34N4O4/c1-5-21-22(6-2)30(14-10-11-15-36-19(4)32)24(28-21)16-31-23-13-9-8-12-20(23)27(25(31)33)17-29(18-27)26(34)35-7-3;1-4-19-20(5-2)28(13-9-10-14-30)22(26-19)15-29-21-12-8-7-11-18(21)25(23(29)31)16-27(17-25)24(32)33-6-3/h8-9,12-13H,5-7,10-11,14-18H2,1-4H3;7-8,11-12,30H,4-6,9-10,13-17H2,1-3H3.

What are the key properties of ethyl 1'-[[1-(4-acetyloxybutyl)-4,5-diethylimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;ethyl 1'-[[4,5-diethyl-1-(4-hydroxybutyl)imidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?

ethyl 1'-[[1-(4-acetyloxybutyl)-4,5-diethylimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;ethyl 1'-[[4,5-diethyl-1-(4-hydroxybutyl)imidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate has a molecular weight of 951.18 g/mol, XLogP of 6.64, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1'-[[1-(4-acetyloxybutyl)-4,5-diethylimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;ethyl 1'-[[4,5-diethyl-1-(4-hydroxybutyl)imidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate is sourced from PubChem (CID 159629701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).