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

C21H18BrN3O6 — CID 90467934

IUPAC(E)-3-[4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(NC(=O)CN2C(=O)C3(OCCO3)c3cc(Br)ccc32)cc1)NO
InChIInChI=1S/C21H18BrN3O6/c22-14-4-7-17-16(11-14)21(30-9-10-31-21)20(28)25(17)12-19(27)23-15-5-1-13(2-6-15)3-8-18(26)24-29/h1-8,11,29H,9-10,12H2,(H,23,27)(H,24,26)/b8-3+
InChIKeyZNHDQUAFUXJFBS-FPYGCLRLSA-N
MW488.29 g/mol
LogP2.15
Rot. Bonds5

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

(E)-3-[4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 90467934) has the molecular formula C21H18BrN3O6 and a molecular weight of 488.29 g/mol. Its IUPAC name is (E)-3-[4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]phenyl]-N-hydroxyprop-2-enamide
PubChem CID90467934
Molecular FormulaC21H18BrN3O6
Molecular Weight488.29 g/mol
Exact Mass487.04
IUPAC Name(E)-3-[4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(NC(=O)CN2C(=O)C3(OCCO3)c3cc(Br)ccc32)cc1)NO
InChIInChI=1S/C21H18BrN3O6/c22-14-4-7-17-16(11-14)21(30-9-10-31-21)20(28)25(17)12-19(27)23-15-5-1-13(2-6-15)3-8-18(26)24-29/h1-8,11,29H,9-10,12H2,(H,23,27)(H,24,26)/b8-3+
InChIKeyZNHDQUAFUXJFBS-FPYGCLRLSA-N
XLogP2.15
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.29
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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
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
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'-fluoro-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide
CID 90467935
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
N-hydroxy-4-[[2-(5'-methyl-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]benzamide
CID 90468079
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 (E)-3-[4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (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) is (E)-3-[4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]phenyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc(NC(=O)CN2C(=O)C3(OCCO3)c3cc(Br)ccc32)cc1)NO.
What is the InChIKey of (E)-3-[4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is ZNHDQUAFUXJFBS-FPYGCLRLSA-N. The full InChI is InChI=1S/C21H18BrN3O6/c22-14-4-7-17-16(11-14)21(30-9-10-31-21)20(28)25(17)12-19(27)23-15-5-1-13(2-6-15)3-8-18(26)24-29/h1-8,11,29H,9-10,12H2,(H,23,27)(H,24,26)/b8-3+.
What are the key properties of (E)-3-[4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 488.29 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 90467934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).