Ent-eletriptan-d3

CAT: 0926-SYB69826-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-SYB69826-01Size:5 mg

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CAS Number

1217698-26-4

Smiles

CN1CCCC1CC2=CNC3=C2C=C (C=C3) CCS (=O) (=O) C4=CC=CC=C4

Molecular Formula

C22H26N2O2S

Molecular Weight

385.5 g/mol

Controlled

Chemical Information

ent-Eletriptan-d3

CAS Number	1217698-26-4
PubChem CID	46781444
IUPAC Name	5-[2-(benzenesulfonyl)ethyl]-3-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-1H-indole
Molecular Formula	C22H26N2O2S
Molecular Weight	385.5
XLogP	4.1
Topological Polar Surface Area	61.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Heavy Atom Count	27
Formal Charge	0
Complexity	582

SMILES

[2H]C([2H])([2H])N1CCC[C@H]1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m0/s1/i1D3

InChIKey

PWVXXGRKLHYWKM-COJYBMMNSA-N

Chemical Structure

2D Structure

CAS: 1217698-26-4

CID: 46781444

Formula: C22H26N2O2S

MW: 385.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	385.5
XLogP3	4.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	385.19032949
Monoisotopic Mass	385.19032949
Topological Polar Surface Area	61.6 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	582
Isotope Atom Count	3
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Ent-eletriptan-d3

Chemical Information

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