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Alectinib acid impurity

CAT: 1596-AR-A05881-02Size: 50 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A05881-02Size:50 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1256584-78-7
Synonyms
6-Cyano-2- (2- (4-ethyl-3- (4-morpholinopiperidin-1-yl) phenyl) propan-2-yl) -1H-indole-3-carboxylic acid
Molecular Formula
C30H36N4O3
Molecular Weight
500.63
API Name
Alectinib

Chemical Information

6-cyano-2-(2-(4-ethyl-3-(4-morpholinopiperidin-1-yl)phenyl)propan-2-yl)-1H-indole-3-carboxylic acid
CAS Number1256584-78-7
PubChem CID66835218
IUPAC Name6-cyano-2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-1H-indole-3-carboxylic acid
Molecular FormulaC30H36N4O3
Molecular Weight500.6
XLogP3
Topological Polar Surface Area92.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count37
Formal Charge0
Complexity841
SMILES
CCC1=C(C=C(C=C1)C(C)(C)C2=C(C3=C(N2)C=C(C=C3)C#N)C(=O)O)N4CCC(CC4)N5CCOCC5
InChI
InChI=1S/C30H36N4O3/c1-4-21-6-7-22(18-26(21)34-11-9-23(10-12-34)33-13-15-37-16-14-33)30(2,3)28-27(29(35)36)24-8-5-20(19-31)17-25(24)32-28/h5-8,17-18,23,32H,4,9-16H2,1-3H3,(H,35,36)
InChIKey
FNWCKBDSBRNQIL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-cyano-2-(2-(4-ethyl-3-(4-morpholinopiperidin-1-yl)phenyl)propan-2-yl)-1H-indole-3-carboxylic acid
CAS: 1256584-78-7
CID: 66835218
Formula: C30H36N4O3
MW: 500.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight500.6
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass500.27874102
Monoisotopic Mass500.27874102
Topological Polar Surface Area92.6 Ų
Heavy Atom Count37
Formal Charge0
Complexity841
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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