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

C16H18BrN3O6 — CID 90467932

IUPAC4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybutanamide
SMILESO=C(CCCNC(=O)CN1C(=O)C2(OCCO2)c2cc(Br)ccc21)NO
InChIInChI=1S/C16H18BrN3O6/c17-10-3-4-12-11(8-10)16(25-6-7-26-16)15(23)20(12)9-14(22)18-5-1-2-13(21)19-24/h3-4,8,24H,1-2,5-7,9H2,(H,18,22)(H,19,21)
InChIKeyVVJGVAUYIKCZGI-UHFFFAOYSA-N
MW428.24 g/mol
LogP0.40
Rot. Bonds6

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

4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybutanamide (PubChem CID 90467932) has the molecular formula C16H18BrN3O6 and a molecular weight of 428.24 g/mol. Its IUPAC name is 4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybutanamide.

Molecular Properties

Compound Name4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybutanamide
PubChem CID90467932
Molecular FormulaC16H18BrN3O6
Molecular Weight428.24 g/mol
Exact Mass427.04
IUPAC Name4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybutanamide
SMILESO=C(CCCNC(=O)CN1C(=O)C2(OCCO2)c2cc(Br)ccc21)NO
InChIInChI=1S/C16H18BrN3O6/c17-10-3-4-12-11(8-10)16(25-6-7-26-16)15(23)20(12)9-14(22)18-5-1-2-13(21)19-24/h3-4,8,24H,1-2,5-7,9H2,(H,18,22)(H,19,21)
InChIKeyVVJGVAUYIKCZGI-UHFFFAOYSA-N
XLogP0.40
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.24
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5'-Bromo-1'-(2-methylprop-2-enyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 691240
5'-Bromo-1'-(2-chloroethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 818012
Ethyl 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetate
CID 1110230
2-(5'-bromo-2'-oxo-2',3'-dihydrospiro[1,3-dioxolane-2,3'-(1'H)-indol]-1'-yl)-N-hydroxyacetamide
CID 4330464
5'-Bromo-1'-(3,3-dimethyl-2-oxobutyl)spiro(1,3-dioxolane-2,3'-(3H)indol)-2'(1'H)-one
CID 4443473
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
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
4-[3-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]-N-hydroxybenzamide
CID 122182040

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybutanamide?
The IUPAC name of 4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybutanamide (CID 90467932) is 4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybutanamide.
What is the SMILES notation for 4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybutanamide?
The canonical SMILES for 4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybutanamide is O=C(CCCNC(=O)CN1C(=O)C2(OCCO2)c2cc(Br)ccc21)NO.
What is the InChIKey of 4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybutanamide?
The InChIKey is VVJGVAUYIKCZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O6/c17-10-3-4-12-11(8-10)16(25-6-7-26-16)15(23)20(12)9-14(22)18-5-1-2-13(21)19-24/h3-4,8,24H,1-2,5-7,9H2,(H,18,22)(H,19,21).
What are the key properties of 4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybutanamide?
4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybutanamide has a molecular weight of 428.24 g/mol, XLogP of 0.40, 6 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-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybutanamide is sourced from PubChem (CID 90467932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).