ethyl 7-(2,2-dimethylpropanoyloxy)-2,3-dimethyl-6-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylbenzimidazole-5-carboxylate

C28H32N2O4 — CID 69169161

About ethyl 7-(2,2-dimethylpropanoyloxy)-2,3-dimethyl-6-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylbenzimidazole-5-carboxylate

ethyl 7-(2,2-dimethylpropanoyloxy)-2,3-dimethyl-6-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylbenzimidazole-5-carboxylate (PubChem CID 69169161) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is ethyl 7-(2,2-dimethylpropanoyloxy)-2,3-dimethyl-6-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylbenzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-(2,2-dimethylpropanoyloxy)-2,3-dimethyl-6-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylbenzimidazole-5-carboxylate
• PubChem CID: 69169161
• Molecular Formula: C28H32N2O4
• Molecular Weight: 460.57 g/mol
• Exact Mass: 460.24
• IUPAC Name: ethyl 7-(2,2-dimethylpropanoyloxy)-2,3-dimethyl-6-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylbenzimidazole-5-carboxylate
• SMILES: CCOC(=O)c1cc2c(nc(C)n2C)c(OC(=O)C(C)(C)C)c1C1CC12CCc1ccccc12
• InChI: InChI=1S/C28H32N2O4/c1-7-33-25(31)18-14-21-23(29-16(2)30(21)6)24(34-26(32)27(3,4)5)22(18)20-15-28(20)13-12-17-10-8-9-11-19(17)28/h8-11,14,20H,7,12-13,15H2,1-6H3
• InChIKey: NCEZDQWQLWIHQE-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 70.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.57
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2,2-dimethylpropanoyloxy)-2,3-dimethyl-6-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylbenzimidazole-5-carboxylate?

The IUPAC name of ethyl 7-(2,2-dimethylpropanoyloxy)-2,3-dimethyl-6-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylbenzimidazole-5-carboxylate (CID 69169161) is ethyl 7-(2,2-dimethylpropanoyloxy)-2,3-dimethyl-6-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylbenzimidazole-5-carboxylate.

What is the SMILES notation for ethyl 7-(2,2-dimethylpropanoyloxy)-2,3-dimethyl-6-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylbenzimidazole-5-carboxylate?

The canonical SMILES for ethyl 7-(2,2-dimethylpropanoyloxy)-2,3-dimethyl-6-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylbenzimidazole-5-carboxylate is CCOC(=O)c1cc2c(nc(C)n2C)c(OC(=O)C(C)(C)C)c1C1CC12CCc1ccccc12.

What is the InChIKey of ethyl 7-(2,2-dimethylpropanoyloxy)-2,3-dimethyl-6-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylbenzimidazole-5-carboxylate?

The InChIKey is NCEZDQWQLWIHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-7-33-25(31)18-14-21-23(29-16(2)30(21)6)24(34-26(32)27(3,4)5)22(18)20-15-28(20)13-12-17-10-8-9-11-19(17)28/h8-11,14,20H,7,12-13,15H2,1-6H3.

What are the key properties of ethyl 7-(2,2-dimethylpropanoyloxy)-2,3-dimethyl-6-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylbenzimidazole-5-carboxylate?

ethyl 7-(2,2-dimethylpropanoyloxy)-2,3-dimethyl-6-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylbenzimidazole-5-carboxylate has a molecular weight of 460.57 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(2,2-dimethylpropanoyloxy)-2,3-dimethyl-6-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylbenzimidazole-5-carboxylate is sourced from PubChem (CID 69169161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).