Alectinib Impurity 4

CAT: 1299-RM-A329004-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-A329004-01Size:10 mg

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CAS Number

1256579-06-2

Synonyms

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

Molecular Formula

C19H13BrN2O2

Molecular Weight

381.23

Target Alternative Name

Alectinib

Product Name Synonym

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

Chemical Information

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

CAS Number	1256579-06-2
PubChem CID	54578769
IUPAC Name	9-bromo-8-hydroxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
Molecular Formula	C19H13BrN2O2
Molecular Weight	381.2
XLogP	4.4
Topological Polar Surface Area	76.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	24
Formal Charge	0
Complexity	597

SMILES

CC1(C2=CC(=C(C=C2C(=O)C3=C1NC4=C3C=CC(=C4)C#N)Br)O)C

InChI

InChI=1S/C19H13BrN2O2/c1-19(2)12-7-15(23)13(20)6-11(12)17(24)16-10-4-3-9(8-21)5-14(10)22-18(16)19/h3-7,22-23H,1-2H3

InChIKey

FTLQDYMGJVZZLI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1256579-06-2

CID: 54578769

Formula: C19H13BrN2O2

MW: 381.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	381.2
XLogP3	4.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	380.01604
Monoisotopic Mass	380.01604
Topological Polar Surface Area	76.9 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	597
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