1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]ethanone

C18H15N3O4 — CID 91133535

About 1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]ethanone

1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]ethanone (PubChem CID 91133535) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]ethanone
• PubChem CID: 91133535
• Molecular Formula: C18H15N3O4
• Molecular Weight: 337.34 g/mol
• Exact Mass: 337.11
• IUPAC Name: 1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]ethanone
• SMILES: CC(=O)c1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1ccc(C)o1
• InChI: InChI=1S/C18H15N3O4/c1-9-3-6-14(25-9)16-15(10(2)22)17(23)18(24)21(16)11-4-5-12-13(7-11)20-8-19-12/h3-8,23-24H,1-2H3,(H,19,20)
• InChIKey: FAENOFOVQRRSNC-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 104.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.34
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]ethanone?

The IUPAC name of 1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]ethanone (CID 91133535) is 1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]ethanone.

What is the SMILES notation for 1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]ethanone?

The canonical SMILES for 1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]ethanone is CC(=O)c1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1ccc(C)o1.

What is the InChIKey of 1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]ethanone?

The InChIKey is FAENOFOVQRRSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-9-3-6-14(25-9)16-15(10(2)22)17(23)18(24)21(16)11-4-5-12-13(7-11)20-8-19-12/h3-8,23-24H,1-2H3,(H,19,20).

What are the key properties of 1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]ethanone?

1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]ethanone has a molecular weight of 337.34 g/mol, XLogP of 3.54, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 91133535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).