3-[5-bromanyl-3-[1-[4-(2-cyanoethyl)piperazin-1-yl]-2-oxidanyl-2-oxidanylidene-ethyl]indol-1-yl]propanoic acid

Systemtic Name: 3-[5-bromanyl-3-[1-[4-(2-cyanoethyl)piperazin-1-yl]-2-oxidanyl-2-oxidanylidene-ethyl]indol-1-yl]propanoic acid Openeye Name: 3-[5-bromo-3-[1-[4-(2-cyanoethyl)piperazin-1-yl]-2-hydroxy-2-oxo-ethyl]indol-1-yl]propanoic acid CAS Name: 3-[5-bromo-3-[1-[4-(2-cyanoethyl)-1-piperazinyl]-2-hydroxy-2-oxoethyl]-1-indolyl]propanoic acid IUPAC Name: 3-[5-bromo-3-[1-[4-(2-cyanoethyl)piperazin-1-yl]-2-hydroxy-2-oxoethyl]indol-1-yl]propanoic acid Traditional Name: 3-[5-bromo-3-[1-[4-(2-cyanoethyl)piperazino]-2-hydroxy-2-keto-ethyl]indol-1-yl]propionic acid Formula: C20H23BrN4O4 MolecularWeight: 463.32502

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCC#N)C(C2=CN(C3=C2C=C(C=C3)Br)CCC(=O)O)C(=O)O

Isomeric SMILES

C1CN(CCN1CCC#N)C(C2=CN(C3=C2C=C(C=C3)Br)CCC(=O)O)C(=O)O

InChI

InChI=1S/C20H23BrN4O4/c21-14-2-3-17-15(12-14)16(13-25(17)7-4-18(26)27)19(20(28)29)24-10-8-23(9-11-24)6-1-5-22/h2-3,12-13,19H,1,4,6-11H2,(H,26,27)(H,28,29)