4'-(6-pyridin-3-yl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one

C25H21N3O2 — CID 44579827

IUPAC4'-(6-pyridin-3-yl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one
SMILESO=C1OC2(CCC(c3nc4ccc(-c5cccnc5)cc4[nH]3)CC2)c2ccccc21
InChIInChI=1S/C25H21N3O2/c29-24-19-5-1-2-6-20(19)25(30-24)11-9-16(10-12-25)23-27-21-8-7-17(14-22(21)28-23)18-4-3-13-26-15-18/h1-8,13-16H,9-12H2,(H,27,28)
InChIKeyDJRLKPRCVWGJAO-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.35
Rot. Bonds2

About 4'-(6-pyridin-3-yl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one

4'-(6-pyridin-3-yl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one (PubChem CID 44579827) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4'-(6-pyridin-3-yl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name4'-(6-pyridin-3-yl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one
PubChem CID44579827
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name4'-(6-pyridin-3-yl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one
SMILESO=C1OC2(CCC(c3nc4ccc(-c5cccnc5)cc4[nH]3)CC2)c2ccccc21
InChIInChI=1S/C25H21N3O2/c29-24-19-5-1-2-6-20(19)25(30-24)11-9-16(10-12-25)23-27-21-8-7-17(14-22(21)28-23)18-4-3-13-26-15-18/h1-8,13-16H,9-12H2,(H,27,28)
InChIKeyDJRLKPRCVWGJAO-UHFFFAOYSA-N
XLogP5.35
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4'-(6-pyridin-3-yl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
The IUPAC name of 4'-(6-pyridin-3-yl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one (CID 44579827) is 4'-(6-pyridin-3-yl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one.
What is the SMILES notation for 4'-(6-pyridin-3-yl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
The canonical SMILES for 4'-(6-pyridin-3-yl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one is O=C1OC2(CCC(c3nc4ccc(-c5cccnc5)cc4[nH]3)CC2)c2ccccc21.
What is the InChIKey of 4'-(6-pyridin-3-yl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
The InChIKey is DJRLKPRCVWGJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2/c29-24-19-5-1-2-6-20(19)25(30-24)11-9-16(10-12-25)23-27-21-8-7-17(14-22(21)28-23)18-4-3-13-26-15-18/h1-8,13-16H,9-12H2,(H,27,28).
What are the key properties of 4'-(6-pyridin-3-yl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
4'-(6-pyridin-3-yl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one has a molecular weight of 395.46 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(6-pyridin-3-yl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one is sourced from PubChem (CID 44579827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).