Molindone-d8

CAT: 0926-PXB80513-01Size: 0.5 mgDry Ice: NoHazardous: No

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CAT#:0926-PXB80513-01Size:0.5 mg

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CAS Number

1189805-13-7

MDL Number

MFCD00866709

Smiles

CCC1=C (NC2=C1C (=O) C (CC2) CN3CCOCC3) C

Molecular Formula

C16H16D8N2O2

Molecular Weight

284.42 g/mol

Controlled

Chemical Information

Molindone-d8

CAS Number	1189805-13-7
PubChem CID	46782391
IUPAC Name	3-ethyl-2-methyl-5-[(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)methyl]-1,5,6,7-tetrahydroindol-4-one
Molecular Formula	C16H24N2O2
Molecular Weight	284.42
XLogP	1.7
Topological Polar Surface Area	45.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	20
Formal Charge	0
Complexity	354

SMILES

[2H]C1(C(OC(C(N1CC2CCC3=C(C2=O)C(=C(N3)C)CC)([2H])[2H])([2H])[2H])([2H])[2H])[2H]

InChI

InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3/i6D2,7D2,8D2,9D2

InChIKey

KLPWJLBORRMFGK-COMRDEPKSA-N

Chemical Structure

2D Structure

CAS: 1189805-13-7

CID: 46782391

Formula: C16H24N2O2

MW: 284.42

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	284.42
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	284.233991980
Monoisotopic Mass	284.233991980
Topological Polar Surface Area	45.3 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	354
Isotope Atom Count	8
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