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Deoxyviolacein

CAT: 1299-RM-D052400-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D052400-01Size:10 mg
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CAS Number
5839-61-2
Synonyms
(E) -3- (5- (1H-indol-3-yl) -2-oxo-1H-pyrrol-3 (2H) -ylidene) indolin-2-one
Molecular Formula
C20H13N3O2
Molecular Weight
327.34
Target Alternative Name
Deoxyviolacein
Product Name Synonym
(E) -3- (5- (1H-indol-3-yl) -2-oxo-1H-pyrrol-3 (2H) -ylidene) indolin-2-one

Chemical Information

Deoxyviolacein

Deoxyviolacein is a member of the class of oxindoles resulting from formal oxidative coupling between the 3-position of 1,3-dihydro-2H-indol-2-one and the 3-position of 1,3-dihydro-2H-pyrrol-2-one, which is substituted at the 5 position by a 1H-indol-3-yl group, where the newly-formed double bond has E configuration. It has a role as an antibacterial agent, an antifungal agent and a bacterial metabolite. It is a member of pyrroles, a member of oxindoles and an olefinic compound. It is functionally related to a proviolacein.

CAS Number5839-61-2
PubChem CID135494300
IUPAC Name3-[2-hydroxy-5-(1H-indol-3-yl)-1H-pyrrol-3-yl]indol-2-one
Molecular FormulaC20H13N3O2
Molecular Weight327.3
XLogP3.1
Topological Polar Surface Area81.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count25
Formal Charge0
Complexity720
SMILES
C1=CC=C2C(=C1)C(=CN2)C3=CC(=C(N3)O)C4=C5C=CC=CC5=NC4=O
InChI
InChI=1S/C20H13N3O2/c24-19-13(18-12-6-2-4-8-16(12)22-20(18)25)9-17(23-19)14-10-21-15-7-3-1-5-11(14)15/h1-10,21,23-24H
InChIKey
JHKIFAKMDLEWJK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Deoxyviolacein
CAS: 5839-61-2
CID: 135494300
Formula: C20H13N3O2
MW: 327.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight327.3
XLogP33.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass327.100776666
Monoisotopic Mass327.100776666
Topological Polar Surface Area81.2 Ų
Heavy Atom Count25
Formal Charge0
Complexity720
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
D045-0.5MGDeoxyviolacein

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