methyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate

C29H24N4O5 — CID 167505733

About methyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate

methyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate (PubChem CID 167505733) has the molecular formula C29H24N4O5 and a molecular weight of 508.53 g/mol. Its IUPAC name is methyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate
• PubChem CID: 167505733
• Molecular Formula: C29H24N4O5
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.17
• IUPAC Name: methyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate
• SMILES: COC(=O)CCc1cccc(C(=O)c2cnc(-c3cccc(Oc4ccc5[nH]ccc5c4C=NO)c3)[nH]2)c1
• InChI: InChI=1S/C29H24N4O5/c1-37-27(34)11-8-18-4-2-5-19(14-18)28(35)25-17-31-29(33-25)20-6-3-7-21(15-20)38-26-10-9-24-22(12-13-30-24)23(26)16-32-36/h2-7,9-10,12-17,30,36H,8,11H2,1H3,(H,31,33)
• InChIKey: MLNBFDDISYXRAH-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 129.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate?

The IUPAC name of methyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate (CID 167505733) is methyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate.

What is the SMILES notation for methyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate?

The canonical SMILES for methyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate is COC(=O)CCc1cccc(C(=O)c2cnc(-c3cccc(Oc4ccc5[nH]ccc5c4C=NO)c3)[nH]2)c1.

What is the InChIKey of methyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate?

The InChIKey is MLNBFDDISYXRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O5/c1-37-27(34)11-8-18-4-2-5-19(14-18)28(35)25-17-31-29(33-25)20-6-3-7-21(15-20)38-26-10-9-24-22(12-13-30-24)23(26)16-32-36/h2-7,9-10,12-17,30,36H,8,11H2,1H3,(H,31,33).

What are the key properties of methyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate?

methyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate has a molecular weight of 508.53 g/mol, XLogP of 5.49, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate is sourced from PubChem (CID 167505733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).