2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide

C21H18N8O2 — CID 135547291

About 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide

2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide (PubChem CID 135547291) has the molecular formula C21H18N8O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
• PubChem CID: 135547291
• Molecular Formula: C21H18N8O2
• Molecular Weight: 414.43 g/mol
• Exact Mass: 414.16
• IUPAC Name: 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
• SMILES: Cc1[nH]c2ccccc2c1/C=N/NC(=O)Cn1c(-c2nonc2N)nc2ccccc21
• InChI: InChI=1S/C21H18N8O2/c1-12-14(13-6-2-3-7-15(13)24-12)10-23-26-18(30)11-29-17-9-5-4-8-16(17)25-21(29)19-20(22)28-31-27-19/h2-10,24H,11H2,1H3,(H2,22,28)(H,26,30)/b23-10+
• InChIKey: YEQIHIKXBDLSCV-AUEPDCJTSA-N
• XLogP: 2.61
• TPSA: 140.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.43
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide?

The IUPAC name of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide (CID 135547291) is 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide.

What is the SMILES notation for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide?

The canonical SMILES for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide is Cc1[nH]c2ccccc2c1/C=N/NC(=O)Cn1c(-c2nonc2N)nc2ccccc21.

What is the InChIKey of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide?

The InChIKey is YEQIHIKXBDLSCV-AUEPDCJTSA-N. The full InChI is InChI=1S/C21H18N8O2/c1-12-14(13-6-2-3-7-15(13)24-12)10-23-26-18(30)11-29-17-9-5-4-8-16(17)25-21(29)19-20(22)28-31-27-19/h2-10,24H,11H2,1H3,(H2,22,28)(H,26,30)/b23-10+.

What are the key properties of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide?

2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide has a molecular weight of 414.43 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide is sourced from PubChem (CID 135547291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).