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Indorenate Hydrochloride

CAT: 0572-TRC-I646505-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I646505-250MGSize:250 mg
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CAS Number
72318-55-9
Synonyms
Indorenate Hydrochloride
Hazard Statement
No Data Available
Smiles
Cl.COC(=O)C(CN)c1c[nH]c2ccc(OC)cc12
Molecular Formula
C13 H16 N2 O3 . Cl H
Molecular Weight
284.739
InChI
InChI=1S/C13H16N2O3.ClH/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2;/h3-5,7,10,15H,6,14H2,1-2H3;1H
Additionnal Information
IUPAC name: methyl 3-amino-2-(5-methoxy-1H-indol-3-yl)propanoate;hydrochloride
Shipping Conditions
Room Temperature

Chemical Information

Indorenate Hydrochloride
CAS Number72318-55-9
PubChem CID71986
IUPAC Namemethyl 3-amino-2-(5-methoxy-1H-indol-3-yl)propanoate;hydrochloride
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74
Topological Polar Surface Area77.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count19
Formal Charge0
Complexity298
SMILES
COC1=CC2=C(C=C1)NC=C2C(CN)C(=O)OC.Cl
InChI
InChI=1S/C13H16N2O3.ClH/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2;/h3-5,7,10,15H,6,14H2,1-2H3;1H
InChIKey
KLGSBANGKXGRTA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Indorenate Hydrochloride
CAS: 72318-55-9
CID: 71986
Formula: C13H17ClN2O3
MW: 284.74
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight284.74
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass284.0927701
Monoisotopic Mass284.0927701
Topological Polar Surface Area77.3 Ų
Heavy Atom Count19
Formal Charge0
Complexity298
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes