1-[3-[[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-[(2R)-1-methoxypropan-2-yl]pyrrol-2-yl]diazenyl]phenyl]ethanone

C23H24N6O3 — CID 2564883

About 1-[3-[[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-[(2R)-1-methoxypropan-2-yl]pyrrol-2-yl]diazenyl]phenyl]ethanone

1-[3-[[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-[(2R)-1-methoxypropan-2-yl]pyrrol-2-yl]diazenyl]phenyl]ethanone (PubChem CID 2564883) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is 1-[3-[[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-[(2R)-1-methoxypropan-2-yl]pyrrol-2-yl]diazenyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-[(2R)-1-methoxypropan-2-yl]pyrrol-2-yl]diazenyl]phenyl]ethanone
• PubChem CID: 2564883
• Molecular Formula: C23H24N6O3
• Molecular Weight: 432.48 g/mol
• Exact Mass: 432.19
• IUPAC Name: 1-[3-[[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-[(2R)-1-methoxypropan-2-yl]pyrrol-2-yl]diazenyl]phenyl]ethanone
• SMILES: COC[C@@H](C)n1c(N)c(-c2nc3ccccc3[nH]2)c(O)c1/N=N/c1cccc(C(C)=O)c1
• InChI: InChI=1S/C23H24N6O3/c1-13(12-32-3)29-21(24)19(22-25-17-9-4-5-10-18(17)26-22)20(31)23(29)28-27-16-8-6-7-15(11-16)14(2)30/h4-11,13,31H,12,24H2,1-3H3,(H,25,26)/b28-27+/t13-/m1/s1
• InChIKey: DARKTMKROYKTPA-XHPTWIIJSA-N
• XLogP: 5.14
• TPSA: 130.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.48
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-[(2R)-1-methoxypropan-2-yl]pyrrol-2-yl]diazenyl]phenyl]ethanone?

The IUPAC name of 1-[3-[[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-[(2R)-1-methoxypropan-2-yl]pyrrol-2-yl]diazenyl]phenyl]ethanone (CID 2564883) is 1-[3-[[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-[(2R)-1-methoxypropan-2-yl]pyrrol-2-yl]diazenyl]phenyl]ethanone.

What is the SMILES notation for 1-[3-[[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-[(2R)-1-methoxypropan-2-yl]pyrrol-2-yl]diazenyl]phenyl]ethanone?

The canonical SMILES for 1-[3-[[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-[(2R)-1-methoxypropan-2-yl]pyrrol-2-yl]diazenyl]phenyl]ethanone is COC[C@@H](C)n1c(N)c(-c2nc3ccccc3[nH]2)c(O)c1/N=N/c1cccc(C(C)=O)c1.

What is the InChIKey of 1-[3-[[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-[(2R)-1-methoxypropan-2-yl]pyrrol-2-yl]diazenyl]phenyl]ethanone?

The InChIKey is DARKTMKROYKTPA-XHPTWIIJSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-13(12-32-3)29-21(24)19(22-25-17-9-4-5-10-18(17)26-22)20(31)23(29)28-27-16-8-6-7-15(11-16)14(2)30/h4-11,13,31H,12,24H2,1-3H3,(H,25,26)/b28-27+/t13-/m1/s1.

What are the key properties of 1-[3-[[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-[(2R)-1-methoxypropan-2-yl]pyrrol-2-yl]diazenyl]phenyl]ethanone?

1-[3-[[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-[(2R)-1-methoxypropan-2-yl]pyrrol-2-yl]diazenyl]phenyl]ethanone has a molecular weight of 432.48 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-[(2R)-1-methoxypropan-2-yl]pyrrol-2-yl]diazenyl]phenyl]ethanone is sourced from PubChem (CID 2564883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).