Etodolac EP Impurity F

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CAS Number

849630-65-5

Synonyms

1-isopropyl etodolac; 2- (8-ethyl-1-isopropyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl) acetic acid

Molecular Formula

C18H23NO3

Molecular Weight

301.39

API Name

Etodolac

Chemical Information

1-Isopropyl Etodolac

CAS Number	849630-65-5
PubChem CID	69195316
IUPAC Name	2-(8-ethyl-1-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
Molecular Formula	C18H23NO3
Molecular Weight	301.4
XLogP	3.3
Topological Polar Surface Area	62.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	22
Formal Charge	0
Complexity	425

SMILES

CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC(=O)O)C(C)C

InChI

InChI=1S/C18H23NO3/c1-4-12-6-5-7-13-14-8-9-22-18(11(2)3,10-15(20)21)17(14)19-16(12)13/h5-7,11,19H,4,8-10H2,1-3H3,(H,20,21)

InChIKey

ZYYZBAXQYNUZCT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 849630-65-5

CID: 69195316

Formula: C18H23NO3

MW: 301.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	301.4
XLogP3	3.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	301.16779360
Monoisotopic Mass	301.16779360
Topological Polar Surface Area	62.3 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	425
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RM-E201518-01	Etodolac Impurity 18
RM-E201514-01	Etodolac Impurity 14
RM-E201515-01	Etodolac Impurity 15
RM-E201513-01	Etodolac Impurity 13
RM-E201520-01	Etodolac Impurity 20
RM-E201517-01	Etodolac Impurity 17
RM-E201501-01	Etodolac EP Impurity A
RM-E201519-01	Etodolac Impurity 19
RM-E201516-01	Etodolac Impurity 16
162383-01	8-Propyl Etodolac (Etodolac EP Impurity E)