General Information of the Compound
| Compound ID |
CP0368551
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| Compound Name |
2-[3-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
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| Structure |
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| Formula |
C20H14BrN3O3
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| Molecular Weight |
424.254
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| Canonical SMILES |
OC(=O)Cn1cc(\C=C(/C#N)C(=O)Nc2cccc(Br)c2)c2ccccc12
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| InChI |
InChI=1S/C20H14BrN3O3/c21-15-4-3-5-16(9-15)23-20(27)13(10-22)8-14-11-24(12-19(25)26)18-7-2-1-6-17(14)18/h1-9,11H,12H2,(H,23,27)(H,25,26)/b13-8+
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| InChIKey |
SLRZDLHTRSEMIP-MDWZMJQESA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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