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

C21H20BrN3O6 — CID 90468082

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

4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxepane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide (PubChem CID 90468082) has the molecular formula C21H20BrN3O6 and a molecular weight of 490.31 g/mol. Its IUPAC name is 4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxepane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide.

Molecular Properties

• Compound Name: 4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxepane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide
• PubChem CID: 90468082
• Molecular Formula: C21H20BrN3O6
• Molecular Weight: 490.31 g/mol
• Exact Mass: 489.05
• IUPAC Name: 4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxepane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide
• SMILES: O=C(CN1C(=O)C2(OCCCCO2)c2cc(Br)ccc21)Nc1ccc(C(=O)NO)cc1
• InChI: InChI=1S/C21H20BrN3O6/c22-14-5-8-17-16(11-14)21(30-9-1-2-10-31-21)20(28)25(17)12-18(26)23-15-6-3-13(4-7-15)19(27)24-29/h3-8,11,29H,1-2,9-10,12H2,(H,23,26)(H,24,27)
• InChIKey: GBDZSSPQHBYGCF-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.31
LogP ≤ 5	2.53
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-dioxepane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide?

The IUPAC name of 4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxepane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide (CID 90468082) is 4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxepane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide.

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

The canonical SMILES for 4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxepane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide is O=C(CN1C(=O)C2(OCCCCO2)c2cc(Br)ccc21)Nc1ccc(C(=O)NO)cc1.

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

The InChIKey is GBDZSSPQHBYGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O6/c22-14-5-8-17-16(11-14)21(30-9-1-2-10-31-21)20(28)25(17)12-18(26)23-15-6-3-13(4-7-15)19(27)24-29/h3-8,11,29H,1-2,9-10,12H2,(H,23,26)(H,24,27).

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

4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxepane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide has a molecular weight of 490.31 g/mol, XLogP of 2.53, 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-dioxepane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide is sourced from PubChem (CID 90468082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).