5-[5-hydroxy-4-[2-hydroxy-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-pyrrol-3-yl]-1H-pyrrol-2-yl]benzimidazol-2-one

C22H14N6O4 — CID 148576221

IUPAC5-[5-hydroxy-4-[2-hydroxy-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-pyrrol-3-yl]-1H-pyrrol-2-yl]benzimidazol-2-one
SMILESO=C1N=c2ccc(-c3cc(-c4cc(-c5ccc6[nH]c(=O)[nH]c6c5)[nH]c4O)c(O)[nH]3)cc2=N1
InChIInChI=1S/C22H14N6O4/c29-19-11(7-15(23-19)9-1-3-13-17(5-9)27-21(31)25-13)12-8-16(24-20(12)30)10-2-4-14-18(6-10)28-22(32)26-14/h1-8,23-24,29-30H,(H2,25,27,31)
InChIKeyVFRUKUROWNESCL-UHFFFAOYSA-N
MW426.39 g/mol
LogP2.30
Rot. Bonds3

About 5-[5-hydroxy-4-[2-hydroxy-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-pyrrol-3-yl]-1H-pyrrol-2-yl]benzimidazol-2-one

5-[5-hydroxy-4-[2-hydroxy-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-pyrrol-3-yl]-1H-pyrrol-2-yl]benzimidazol-2-one (PubChem CID 148576221) has the molecular formula C22H14N6O4 and a molecular weight of 426.39 g/mol. Its IUPAC name is 5-[5-hydroxy-4-[2-hydroxy-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-pyrrol-3-yl]-1H-pyrrol-2-yl]benzimidazol-2-one.

Molecular Properties

Compound Name5-[5-hydroxy-4-[2-hydroxy-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-pyrrol-3-yl]-1H-pyrrol-2-yl]benzimidazol-2-one
PubChem CID148576221
Molecular FormulaC22H14N6O4
Molecular Weight426.39 g/mol
Exact Mass426.11
IUPAC Name5-[5-hydroxy-4-[2-hydroxy-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-pyrrol-3-yl]-1H-pyrrol-2-yl]benzimidazol-2-one
SMILESO=C1N=c2ccc(-c3cc(-c4cc(-c5ccc6[nH]c(=O)[nH]c6c5)[nH]c4O)c(O)[nH]3)cc2=N1
InChIInChI=1S/C22H14N6O4/c29-19-11(7-15(23-19)9-1-3-13-17(5-9)27-21(31)25-13)12-8-16(24-20(12)30)10-2-4-14-18(6-10)28-22(32)26-14/h1-8,23-24,29-30H,(H2,25,27,31)
InChIKeyVFRUKUROWNESCL-UHFFFAOYSA-N
XLogP2.30
TPSA162.48 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 52.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-hydroxy-4-[2-hydroxy-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-pyrrol-3-yl]-1H-pyrrol-2-yl]benzimidazol-2-one?
The IUPAC name of 5-[5-hydroxy-4-[2-hydroxy-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-pyrrol-3-yl]-1H-pyrrol-2-yl]benzimidazol-2-one (CID 148576221) is 5-[5-hydroxy-4-[2-hydroxy-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-pyrrol-3-yl]-1H-pyrrol-2-yl]benzimidazol-2-one.
What is the SMILES notation for 5-[5-hydroxy-4-[2-hydroxy-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-pyrrol-3-yl]-1H-pyrrol-2-yl]benzimidazol-2-one?
The canonical SMILES for 5-[5-hydroxy-4-[2-hydroxy-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-pyrrol-3-yl]-1H-pyrrol-2-yl]benzimidazol-2-one is O=C1N=c2ccc(-c3cc(-c4cc(-c5ccc6[nH]c(=O)[nH]c6c5)[nH]c4O)c(O)[nH]3)cc2=N1.
What is the InChIKey of 5-[5-hydroxy-4-[2-hydroxy-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-pyrrol-3-yl]-1H-pyrrol-2-yl]benzimidazol-2-one?
The InChIKey is VFRUKUROWNESCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N6O4/c29-19-11(7-15(23-19)9-1-3-13-17(5-9)27-21(31)25-13)12-8-16(24-20(12)30)10-2-4-14-18(6-10)28-22(32)26-14/h1-8,23-24,29-30H,(H2,25,27,31).
What are the key properties of 5-[5-hydroxy-4-[2-hydroxy-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-pyrrol-3-yl]-1H-pyrrol-2-yl]benzimidazol-2-one?
5-[5-hydroxy-4-[2-hydroxy-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-pyrrol-3-yl]-1H-pyrrol-2-yl]benzimidazol-2-one has a molecular weight of 426.39 g/mol, XLogP of 2.30, 3 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-hydroxy-4-[2-hydroxy-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-pyrrol-3-yl]-1H-pyrrol-2-yl]benzimidazol-2-one is sourced from PubChem (CID 148576221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).