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CAY10597

CAT: 0013-GTR19189966-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19189966-01Size:1 mg
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Description
CAY10597
CAS Number
916046-55-4
Field of Research
Immunology & Inflammation, Pharmacology & Drug Discovery
Smiles
OC (=O) CN1C (=O) C2 (CC (=O) N (Cc3ccccc3F) C2=O) c2cc (Cl) ccc12
Molecular Formula
C20H14ClFN2O5
Molecular Weight
416.79
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

5-chloro-1'-[(2-fluorophenyl)methyl]-2,2',5'-trioxo-spiro[3H-indole-3,3'-pyrrolidine-1(2H)-acetic acid
CAS Number916046-55-4
PubChem CID15950102
IUPAC Name2-[5-chloro-1'-[(2-fluorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
Molecular FormulaC20H14ClFN2O5
Molecular Weight416.8
XLogP1.8
Topological Polar Surface Area95
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity748
SMILES
C1C(=O)N(C(=O)C12C3=C(C=CC(=C3)Cl)N(C2=O)CC(=O)O)CC4=CC=CC=C4F
InChI
InChI=1S/C20H14ClFN2O5/c21-12-5-6-15-13(7-12)20(18(28)23(15)10-17(26)27)8-16(25)24(19(20)29)9-11-3-1-2-4-14(11)22/h1-7H,8-10H2,(H,26,27)
InChIKey
SKLDVYDFQCXARY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-chloro-1'-[(2-fluorophenyl)methyl]-2,2',5'-trioxo-spiro[3H-indole-3,3'-pyrrolidine-1(2H)-acetic acid
CAS: 916046-55-4
CID: 15950102
Formula: C20H14ClFN2O5
MW: 416.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.8
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass416.0575274
Monoisotopic Mass416.0575274
Topological Polar Surface Area95 Ų
Heavy Atom Count29
Formal Charge0
Complexity748
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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