GR 159897 1mg

CAT: 0628-A19862-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0628-A19862-1Size:1 mg

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CAS Number

158848-32-9

Chemical Information

1-(2-(5-fluoro-1H-indol-3-yl)ethyl)-4-methoxy-4-((phenylsulfinyl)methyl)piperidine

CAS Number	158848-32-9
PubChem CID	3570748
IUPAC Name	3-[2-[4-(benzenesulfinylmethyl)-4-methoxypiperidin-1-yl]ethyl]-5-fluoro-1H-indole
Molecular Formula	C23H27FN2O2S
Molecular Weight	414.5
XLogP	3.4
Topological Polar Surface Area	64.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Heavy Atom Count	29
Formal Charge	0
Complexity	549

SMILES

COC1(CCN(CC1)CCC2=CNC3=C2C=C(C=C3)F)CS(=O)C4=CC=CC=C4

InChI

InChI=1S/C23H27FN2O2S/c1-28-23(17-29(27)20-5-3-2-4-6-20)10-13-26(14-11-23)12-9-18-16-25-22-8-7-19(24)15-21(18)22/h2-8,15-16,25H,9-14,17H2,1H3

InChIKey

BANYJBHWTOJQDU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 158848-32-9

CID: 3570748

Formula: C23H27FN2O2S

MW: 414.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	414.5
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	414.17772744
Monoisotopic Mass	414.17772744
Topological Polar Surface Area	64.5 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	549
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
B6667-10	GR 159897