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Mpro inhibitor 818

CAT: 0931-T202813-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T202813-01Size:10 mg
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CAS Number
1142214-24-1
Bioactivity
Mpro inhibitor 818 is a novel fragment-like inhibitor targeting the main protease of SARS-CoV-2, demonstrating antiviral activity in vitro.
Smiles
O=C(N1CC=2C=3C=C(C=CC3NC2CC1)C)CCl
Molecular Formula
C14H15ClN2O
Molecular Weight
262.74
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-(chloroacetyl)-8-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CAS Number1142214-24-1
PubChem CID25219879
IUPAC Name2-chloro-1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
Molecular FormulaC14H15ClN2O
Molecular Weight262.73
XLogP2.4
Topological Polar Surface Area36.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count18
Formal Charge0
Complexity336
SMILES
CC1=CC2=C(C=C1)NC3=C2CN(CC3)C(=O)CCl
InChI
InChI=1S/C14H15ClN2O/c1-9-2-3-12-10(6-9)11-8-17(14(18)7-15)5-4-13(11)16-12/h2-3,6,16H,4-5,7-8H2,1H3
InChIKey
AYMOQCHEQIBRIR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(chloroacetyl)-8-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CAS: 1142214-24-1
CID: 25219879
Formula: C14H15ClN2O
MW: 262.73
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight262.73
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass262.0872908
Monoisotopic Mass262.0872908
Topological Polar Surface Area36.1 Ų
Heavy Atom Count18
Formal Charge0
Complexity336
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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