6-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxyhexanamide

C18H22BrN3O6 — CID 90467933

IUPAC6-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxyhexanamide
SMILESO=C(CCCCCNC(=O)CN1C(=O)C2(OCCO2)c2cc(Br)ccc21)NO
InChIInChI=1S/C18H22BrN3O6/c19-12-5-6-14-13(10-12)18(27-8-9-28-18)17(25)22(14)11-16(24)20-7-3-1-2-4-15(23)21-26/h5-6,10,26H,1-4,7-9,11H2,(H,20,24)(H,21,23)
InChIKeyCADWVJBJGKOTFD-UHFFFAOYSA-N
MW456.29 g/mol
LogP1.18
Rot. Bonds8

About 6-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxyhexanamide

6-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxyhexanamide (PubChem CID 90467933) has the molecular formula C18H22BrN3O6 and a molecular weight of 456.29 g/mol. Its IUPAC name is 6-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxyhexanamide
PubChem CID90467933
Molecular FormulaC18H22BrN3O6
Molecular Weight456.29 g/mol
Exact Mass455.07
IUPAC Name6-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxyhexanamide
SMILESO=C(CCCCCNC(=O)CN1C(=O)C2(OCCO2)c2cc(Br)ccc21)NO
InChIInChI=1S/C18H22BrN3O6/c19-12-5-6-14-13(10-12)18(27-8-9-28-18)17(25)22(14)11-16(24)20-7-3-1-2-4-15(23)21-26/h5-6,10,26H,1-4,7-9,11H2,(H,20,24)(H,21,23)
InChIKeyCADWVJBJGKOTFD-UHFFFAOYSA-N
XLogP1.18
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.29
LogP ≤ 51.18
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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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxyhexanamide?
The IUPAC name of 6-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxyhexanamide (CID 90467933) is 6-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxyhexanamide?
The canonical SMILES for 6-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxyhexanamide is O=C(CCCCCNC(=O)CN1C(=O)C2(OCCO2)c2cc(Br)ccc21)NO.
What is the InChIKey of 6-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxyhexanamide?
The InChIKey is CADWVJBJGKOTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O6/c19-12-5-6-14-13(10-12)18(27-8-9-28-18)17(25)22(14)11-16(24)20-7-3-1-2-4-15(23)21-26/h5-6,10,26H,1-4,7-9,11H2,(H,20,24)(H,21,23).
What are the key properties of 6-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxyhexanamide?
6-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxyhexanamide has a molecular weight of 456.29 g/mol, XLogP of 1.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxyhexanamide is sourced from PubChem (CID 90467933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).