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Alectinib impurity 1

CAT: 0804-HY-77093-02Size: 1 gDry Ice: NoHazardous: No
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CAT#:0804-HY-77093-02Size:1 g
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Description
Alectinib impurity 1 is an impurity of Alectinib.
CAS Number
1256584-75-4
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Drug Intermediate
Related Pathways
Others
Field of Research
Others
Purity
99.73
Smiles
CCC1=CC=C(C(C(NC2=CC(C#N)=CC=C23)=C3C(OC(C)(C)C)=O)(C)C)C=C1I
Molecular Formula
C25H27IN2O2
Molecular Weight
514.40
Precautions
H302, H315, H319, H335
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound2
Clinical Information
No Development Reported

Chemical Information

tert-butyl 6-cyano-2-(2-(4-ethyl-3-iodophenyl)propan-2-yl)-1H-indole-3-carboxylate
CAS Number1256584-75-4
PubChem CID66835052
IUPAC Nametert-butyl 6-cyano-2-[2-(4-ethyl-3-iodophenyl)propan-2-yl]-1H-indole-3-carboxylate
Molecular FormulaC25H27IN2O2
Molecular Weight514.4
XLogP6.9
Topological Polar Surface Area65.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity676
SMILES
CCC1=C(C=C(C=C1)C(C)(C)C2=C(C3=C(N2)C=C(C=C3)C#N)C(=O)OC(C)(C)C)I
InChI
InChI=1S/C25H27IN2O2/c1-7-16-9-10-17(13-19(16)26)25(5,6)22-21(23(29)30-24(2,3)4)18-11-8-15(14-27)12-20(18)28-22/h8-13,28H,7H2,1-6H3
InChIKey
QJJFMODIDDQXRV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of tert-butyl 6-cyano-2-(2-(4-ethyl-3-iodophenyl)propan-2-yl)-1H-indole-3-carboxylate
CAS: 1256584-75-4
CID: 66835052
Formula: C25H27IN2O2
MW: 514.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight514.4
XLogP36.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass514.11173
Monoisotopic Mass514.11173
Topological Polar Surface Area65.9 Ų
Heavy Atom Count30
Formal Charge0
Complexity676
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

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