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Alectinib Impurity 8

CAT: 1299-RM-A329008-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A329008-03Size:50 mg
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CAS Number
1256698-41-5
Synonyms
Tert-butyl 6-cyano-2- (2- (4-ethyl-3- (4-morpholinopiperidin-1-yl) phenyl) propan-2-yl) -1H-indole-3-carboxylate
Molecular Formula
C34H44N4O3
Molecular Weight
556.75
Target Alternative Name
Alectinib
Product Name Synonym
Tert-butyl 6-cyano-2- (2- (4-ethyl-3- (4-morpholinopiperidin-1-yl) phenyl) propan-2-yl) -1H-indole-3-carboxylate

Chemical Information

Alectinib intermediate
CAS Number1256698-41-5
PubChem CID101535514
IUPAC Nametert-butyl 6-cyano-2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-1H-indole-3-carboxylate
Molecular FormulaC34H44N4O3
Molecular Weight556.7
XLogP6.6
Topological Polar Surface Area81.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity939
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)N4CCC(CC4)N5CCOCC5
InChI
InChI=1S/C34H44N4O3/c1-7-24-9-10-25(21-29(24)38-14-12-26(13-15-38)37-16-18-40-19-17-37)34(5,6)31-30(32(39)41-33(2,3)4)27-11-8-23(22-35)20-28(27)36-31/h8-11,20-21,26,36H,7,12-19H2,1-6H3
InChIKey
ULNYFVQKXJYKEQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Alectinib intermediate
CAS: 1256698-41-5
CID: 101535514
Formula: C34H44N4O3
MW: 556.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight556.7
XLogP36.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass556.34134128
Monoisotopic Mass556.34134128
Topological Polar Surface Area81.6 Ų
Heavy Atom Count41
Formal Charge0
Complexity939
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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