Alectinib Impurity 13

CAT: 1299-RM-A329013-02Size: 25 mgDry Ice: NoHazardous: No

1 / 1

CAT#:1299-RM-A329013-02Size:25 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

1256584-80-1

Synonyms

9-ethyl-8-iodo-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile

Molecular Formula

C21H17IN2O

Molecular Weight

440.28

Target Alternative Name

Alectinib

Product Name Synonym

9-ethyl-8-iodo-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile

Chemical Information

9-ethyl-8-iodo-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile

CAS Number	1256584-80-1
PubChem CID	66834374
IUPAC Name	9-ethyl-8-iodo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
Molecular Formula	C21H17IN2O
Molecular Weight	440.3
XLogP	5.6
Topological Polar Surface Area	56.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	25
Formal Charge	0
Complexity	608

SMILES

CCC1=CC2=C(C=C1I)C(C3=C(C2=O)C4=C(N3)C=C(C=C4)C#N)(C)C

InChI

InChI=1S/C21H17IN2O/c1-4-12-8-14-15(9-16(12)22)21(2,3)20-18(19(14)25)13-6-5-11(10-23)7-17(13)24-20/h5-9,24H,4H2,1-3H3

InChIKey

IQWNZLQAANHDSH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1256584-80-1

CID: 66834374

Formula: C21H17IN2O

MW: 440.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	440.3
XLogP3	5.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	440.03856
Monoisotopic Mass	440.03856
Topological Polar Surface Area	56.7 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	608
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