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CP-316819

CAT: 0572-TRC-C781300-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C781300-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
186392-43-8
Hazard Statement
No Data Available
Smiles
CON(C)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c2cc3cc(Cl)ccc3[nH]2
Molecular Formula
C21 H22 Cl N3 O4
Molecular Weight
415.87
InChI
InChI=1S/C21H22ClN3O4/c1-25(29-2)21(28)19(26)17(10-13-6-4-3-5-7-13)24-20(27)18-12-14-11-15(22)8-9-16(14)23-18/h3-9,11-12,17,19,23,26H,10H2,1-2H3,(H,24,27)/t17-,19+/m0/s1
Additionnal Information
IUPAC name: 5-chloro-N-[(2S,3R)-3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

5-Chloro-N-((1S,2R)-2-hydroxy-3-(methoxymethylamino)-3-oxo-1-(phenylmethyl)propyl)-1H-indole-2-carboxamide
CAS Number186392-43-8
PubChem CID10273347
IUPAC Name5-chloro-N-[(2S,3R)-3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
Molecular FormulaC21H22ClN3O4
Molecular Weight415.9
XLogP3.2
Topological Polar Surface Area94.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity572
SMILES
CN(C(=O)[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)C2=CC3=C(N2)C=CC(=C3)Cl)O)OC
InChI
InChI=1S/C21H22ClN3O4/c1-25(29-2)21(28)19(26)17(10-13-6-4-3-5-7-13)24-20(27)18-12-14-11-15(22)8-9-16(14)23-18/h3-9,11-12,17,19,23,26H,10H2,1-2H3,(H,24,27)/t17-,19+/m0/s1
InChIKey
WEQLRDLTRCEUHG-PKOBYXMFSA-N
Chemical Structure
2D Structure
2D structure of 5-Chloro-N-((1S,2R)-2-hydroxy-3-(methoxymethylamino)-3-oxo-1-(phenylmethyl)propyl)-1H-indole-2-carboxamide
CAS: 186392-43-8
CID: 10273347
Formula: C21H22ClN3O4
MW: 415.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight415.9
XLogP33.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass415.1298839
Monoisotopic Mass415.1298839
Topological Polar Surface Area94.7 Ų
Heavy Atom Count29
Formal Charge0
Complexity572
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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