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BI-4924 50mg

CAT: 0628-A19064-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A19064-50Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2244452-09-1

Chemical Information

2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid
CAS Number2244452-09-1
PubChem CID138756831
IUPAC Name2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetic acid
Molecular FormulaC21H20Cl2N2O6S
Molecular Weight499.4
XLogP2.9
Topological Polar Surface Area134
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity799
SMILES
CC1=CC2=C(C=C(N2C)C(=O)N[C@H](CO)C3=CC=C(C=C3)S(=O)(=O)CC(=O)O)C(=C1Cl)Cl
InChI
InChI=1S/C21H20Cl2N2O6S/c1-11-7-16-14(20(23)19(11)22)8-17(25(16)2)21(29)24-15(9-26)12-3-5-13(6-4-12)32(30,31)10-18(27)28/h3-8,15,26H,9-10H2,1-2H3,(H,24,29)(H,27,28)/t15-/m1/s1
InChIKey
CJEJFFCPVBZSIE-OAHLLOKOSA-N
Chemical Structure
2D Structure
2D structure of 2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid
CAS: 2244452-09-1
CID: 138756831
Formula: C21H20Cl2N2O6S
MW: 499.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight499.4
XLogP32.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass498.0419129
Monoisotopic Mass498.0419129
Topological Polar Surface Area134 Ų
Heavy Atom Count32
Formal Charge0
Complexity799
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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