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ent-Eletriptan

CAT: 0572-TRC-E505005-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E505005-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1252673-29-2
Hazard Statement
Harmful if swallowed.
Smiles
CN1CCC[C@H]1Cc2c[nH]c3ccc(CCS(=O)(=O)c4ccccc4)cc23
Molecular Formula
C22 H26 N2 O2 S
Molecular Weight
382.52
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
Additionnal Information
IUPAC name: 5-[2-(benzenesulfonyl)ethyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

(S)-3-((1-Methylpyrrolidin-2-yl)methyl)-5-(2-(phenylsulfonyl)ethyl)-1H-indole
CAS Number1252673-29-2
PubChem CID25273626
IUPAC Name5-[2-(benzenesulfonyl)ethyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
Molecular FormulaC22H26N2O2S
Molecular Weight382.5
XLogP4.1
Topological Polar Surface Area61.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity582
SMILES
CN1CCC[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
InChIKey
PWVXXGRKLHYWKM-IBGZPJMESA-N
Chemical Structure
2D Structure
2D structure of (S)-3-((1-Methylpyrrolidin-2-yl)methyl)-5-(2-(phenylsulfonyl)ethyl)-1H-indole
CAS: 1252673-29-2
CID: 25273626
Formula: C22H26N2O2S
MW: 382.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight382.5
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass382.17149925
Monoisotopic Mass382.17149925
Topological Polar Surface Area61.6 Ų
Heavy Atom Count27
Formal Charge0
Complexity582
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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