Alectinib impurity 1

CAT: 0013-GTR19281257-02Size: 10 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0013-GTR19281257-02Size:10 mg

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Description

Alectinib impurity 1 is an impurity of Alectinib.

CAS Number

1256584-75-4

Smiles

N#CC=1C=CC2=C (C1) NC (=C2C (=O) OC (C) (C) C) C (C3=CC=C (C (I) =C3) CC) (C) C

Molecular Formula

C25H27IN2O2

Molecular Weight

514.41

Notes

For research use only.

Chemical Information

tert-butyl 6-cyano-2-(2-(4-ethyl-3-iodophenyl)propan-2-yl)-1H-indole-3-carboxylate

CAS Number	1256584-75-4
PubChem CID	66835052
IUPAC Name	tert-butyl 6-cyano-2-[2-(4-ethyl-3-iodophenyl)propan-2-yl]-1H-indole-3-carboxylate
Molecular Formula	C25H27IN2O2
Molecular Weight	514.4
XLogP	6.9
Topological Polar Surface Area	65.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Heavy Atom Count	30
Formal Charge	0
Complexity	676

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

CAS: 1256584-75-4

CID: 66835052

Formula: C25H27IN2O2

MW: 514.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	514.4
XLogP3	6.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	514.11173
Monoisotopic Mass	514.11173
Topological Polar Surface Area	65.9 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	676
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes