4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide

C20H18BrN3O6 — CID 122182039

About 4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide

4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide (PubChem CID 122182039) has the molecular formula C20H18BrN3O6 and a molecular weight of 476.28 g/mol. Its IUPAC name is 4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide.

Molecular Properties

• Compound Name: 4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide
• PubChem CID: 122182039
• Molecular Formula: C20H18BrN3O6
• Molecular Weight: 476.28 g/mol
• Exact Mass: 475.04
• IUPAC Name: 4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide
• SMILES: O=C(CN1C(=O)C2(OCCCO2)c2cc(Br)ccc21)Nc1ccc(C(=O)NO)cc1
• InChI: InChI=1S/C20H18BrN3O6/c21-13-4-7-16-15(10-13)20(29-8-1-9-30-20)19(27)24(16)11-17(25)22-14-5-2-12(3-6-14)18(26)23-28/h2-7,10,28H,1,8-9,11H2,(H,22,25)(H,23,26)
• InChIKey: XICUHJISQRCYDA-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.28
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide?

The IUPAC name of 4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide (CID 122182039) is 4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide.

What is the SMILES notation for 4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide?

The canonical SMILES for 4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide is O=C(CN1C(=O)C2(OCCCO2)c2cc(Br)ccc21)Nc1ccc(C(=O)NO)cc1.

What is the InChIKey of 4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide?

The InChIKey is XICUHJISQRCYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O6/c21-13-4-7-16-15(10-13)20(29-8-1-9-30-20)19(27)24(16)11-17(25)22-14-5-2-12(3-6-14)18(26)23-28/h2-7,10,28H,1,8-9,11H2,(H,22,25)(H,23,26).

What are the key properties of 4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide?

4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide has a molecular weight of 476.28 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide is sourced from PubChem (CID 122182039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).