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

C21H20BrN3O6 — CID 122182040

IUPAC4-[3-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]-N-hydroxybenzamide
SMILESO=C(CCN1C(=O)C2(OCCCO2)c2cc(Br)ccc21)Nc1ccc(C(=O)NO)cc1
InChIInChI=1S/C21H20BrN3O6/c22-14-4-7-17-16(12-14)21(30-10-1-11-31-21)20(28)25(17)9-8-18(26)23-15-5-2-13(3-6-15)19(27)24-29/h2-7,12,29H,1,8-11H2,(H,23,26)(H,24,27)
InChIKeyJXRUOOOPJXMRNO-UHFFFAOYSA-N
MW490.31 g/mol
LogP2.53
Rot. Bonds5

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

4-[3-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]-N-hydroxybenzamide (PubChem CID 122182040) has the molecular formula C21H20BrN3O6 and a molecular weight of 490.31 g/mol. Its IUPAC name is 4-[3-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[3-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]-N-hydroxybenzamide
PubChem CID122182040
Molecular FormulaC21H20BrN3O6
Molecular Weight490.31 g/mol
Exact Mass489.05
IUPAC Name4-[3-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]-N-hydroxybenzamide
SMILESO=C(CCN1C(=O)C2(OCCCO2)c2cc(Br)ccc21)Nc1ccc(C(=O)NO)cc1
InChIInChI=1S/C21H20BrN3O6/c22-14-4-7-17-16(12-14)21(30-10-1-11-31-21)20(28)25(17)9-8-18(26)23-15-5-2-13(3-6-15)19(27)24-29/h2-7,12,29H,1,8-11H2,(H,23,26)(H,24,27)
InChIKeyJXRUOOOPJXMRNO-UHFFFAOYSA-N
XLogP2.53
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.31
LogP ≤ 52.53
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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Related Compounds

2-(5'-bromo-2'-oxo-2',3'-dihydrospiro[1,3-dioxolane-2,3'-(1'H)-indol]-1'-yl)-N-hydroxyacetamide
CID 4330464
11-Bromo-7-(methylethyl)spiro[1,3-dioxane-2,3'-indoline]-8-one
CID 9177572
4-[4-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanoylamino]-N-hydroxybenzamide
CID 90465904
4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybutanamide
CID 90467932
6-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxyhexanamide
CID 90467933
4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide
CID 90467937
N-hydroxy-4-[[2-(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]benzamide
CID 90468078
4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide
CID 122182039
2-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxyacetamide
CID 71602399
2-(5'-bromo-2'-oxospiro[1,3-dioxepane-2,3'-indole]-1'-yl)-N-hydroxyacetamide
CID 73348808
N-(2-aminophenyl)-4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]benzamide
CID 90465905
(E)-3-[4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]phenyl]-N-hydroxyprop-2-enamide
CID 90467934

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]-N-hydroxybenzamide?
The IUPAC name of 4-[3-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]-N-hydroxybenzamide (CID 122182040) is 4-[3-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]-N-hydroxybenzamide.
What is the SMILES notation for 4-[3-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]-N-hydroxybenzamide?
The canonical SMILES for 4-[3-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]-N-hydroxybenzamide is O=C(CCN1C(=O)C2(OCCCO2)c2cc(Br)ccc21)Nc1ccc(C(=O)NO)cc1.
What is the InChIKey of 4-[3-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]-N-hydroxybenzamide?
The InChIKey is JXRUOOOPJXMRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O6/c22-14-4-7-17-16(12-14)21(30-10-1-11-31-21)20(28)25(17)9-8-18(26)23-15-5-2-13(3-6-15)19(27)24-29/h2-7,12,29H,1,8-11H2,(H,23,26)(H,24,27).
What are the key properties of 4-[3-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]-N-hydroxybenzamide?
4-[3-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]-N-hydroxybenzamide has a molecular weight of 490.31 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]-N-hydroxybenzamide is sourced from PubChem (CID 122182040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).