ethyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate

C22H21N3O4 — CID 44580709

IUPACethyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(N3CCC4(CC3)OC(=O)c3ccccc34)[nH]c2c1
InChIInChI=1S/C22H21N3O4/c1-2-28-19(26)14-7-8-17-18(13-14)24-21(23-17)25-11-9-22(10-12-25)16-6-4-3-5-15(16)20(27)29-22/h3-8,13H,2,9-12H2,1H3,(H,23,24)
InChIKeyHVVATTVDTXUCFR-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.41
Rot. Bonds3

About ethyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate

ethyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate (PubChem CID 44580709) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is ethyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate
PubChem CID44580709
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Nameethyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(N3CCC4(CC3)OC(=O)c3ccccc34)[nH]c2c1
InChIInChI=1S/C22H21N3O4/c1-2-28-19(26)14-7-8-17-18(13-14)24-21(23-17)25-11-9-22(10-12-25)16-6-4-3-5-15(16)20(27)29-22/h3-8,13H,2,9-12H2,1H3,(H,23,24)
InChIKeyHVVATTVDTXUCFR-UHFFFAOYSA-N
XLogP3.41
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate (CID 44580709) is ethyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(N3CCC4(CC3)OC(=O)c3ccccc34)[nH]c2c1.
What is the InChIKey of ethyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate?
The InChIKey is HVVATTVDTXUCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-2-28-19(26)14-7-8-17-18(13-14)24-21(23-17)25-11-9-22(10-12-25)16-6-4-3-5-15(16)20(27)29-22/h3-8,13H,2,9-12H2,1H3,(H,23,24).
What are the key properties of ethyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate?
ethyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate has a molecular weight of 391.43 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 44580709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).