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

C22H22BrN3O6 — CID 90465904

IUPAC4-[4-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanoylamino]-N-hydroxybenzamide
SMILESO=C(CCCN1C(=O)C2(OCCCO2)c2cc(Br)ccc21)Nc1ccc(C(=O)NO)cc1
InChIInChI=1S/C22H22BrN3O6/c23-15-6-9-18-17(13-15)22(31-11-2-12-32-22)21(29)26(18)10-1-3-19(27)24-16-7-4-14(5-8-16)20(28)25-30/h4-9,13,30H,1-3,10-12H2,(H,24,27)(H,25,28)
InChIKeyVIKJKACGIYWQLK-UHFFFAOYSA-N
MW504.34 g/mol
LogP2.92
Rot. Bonds6

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

4-[4-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanoylamino]-N-hydroxybenzamide (PubChem CID 90465904) has the molecular formula C22H22BrN3O6 and a molecular weight of 504.34 g/mol. Its IUPAC name is 4-[4-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanoylamino]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[4-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanoylamino]-N-hydroxybenzamide
PubChem CID90465904
Molecular FormulaC22H22BrN3O6
Molecular Weight504.34 g/mol
Exact Mass503.07
IUPAC Name4-[4-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanoylamino]-N-hydroxybenzamide
SMILESO=C(CCCN1C(=O)C2(OCCCO2)c2cc(Br)ccc21)Nc1ccc(C(=O)NO)cc1
InChIInChI=1S/C22H22BrN3O6/c23-15-6-9-18-17(13-15)22(31-11-2-12-32-22)21(29)26(18)10-1-3-19(27)24-16-7-4-14(5-8-16)20(28)25-30/h4-9,13,30H,1-3,10-12H2,(H,24,27)(H,25,28)
InChIKeyVIKJKACGIYWQLK-UHFFFAOYSA-N
XLogP2.92
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.34
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanoylamino]-N-hydroxybenzamide?
The IUPAC name of 4-[4-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanoylamino]-N-hydroxybenzamide (CID 90465904) is 4-[4-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanoylamino]-N-hydroxybenzamide.
What is the SMILES notation for 4-[4-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanoylamino]-N-hydroxybenzamide?
The canonical SMILES for 4-[4-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanoylamino]-N-hydroxybenzamide is O=C(CCCN1C(=O)C2(OCCCO2)c2cc(Br)ccc21)Nc1ccc(C(=O)NO)cc1.
What is the InChIKey of 4-[4-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanoylamino]-N-hydroxybenzamide?
The InChIKey is VIKJKACGIYWQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O6/c23-15-6-9-18-17(13-15)22(31-11-2-12-32-22)21(29)26(18)10-1-3-19(27)24-16-7-4-14(5-8-16)20(28)25-30/h4-9,13,30H,1-3,10-12H2,(H,24,27)(H,25,28).
What are the key properties of 4-[4-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanoylamino]-N-hydroxybenzamide?
4-[4-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanoylamino]-N-hydroxybenzamide has a molecular weight of 504.34 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanoylamino]-N-hydroxybenzamide is sourced from PubChem (CID 90465904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).