3-[1-[4-[(isoquinolin-3-ylamino)methyl]phenyl]sulfonyl-5-methoxy-indol-3-yl]propanoic acid

Systemtic Name: 3-[1-[4-[(isoquinolin-3-ylamino)methyl]phenyl]sulfonyl-5-methoxy-indol-3-yl]propanoic acid Openeye Name: 3-[1-[4-[(3-isoquinolylamino)methyl]phenyl]sulfonyl-5-methoxy-indol-3-yl]propanoic acid CAS Name: 3-[1-[4-[(3-isoquinolinylamino)methyl]phenyl]sulfonyl-5-methoxy-3-indolyl]propanoic acid IUPAC Name: 3-[1-[4-[(isoquinolin-3-ylamino)methyl]phenyl]sulfonyl-5-methoxyindol-3-yl]propanoic acid Traditional Name: 3-[1-[4-[(3-isoquinolylamino)methyl]phenyl]sulfonyl-5-methoxy-indol-3-yl]propionic acid Formula: C28H25N3O5S MolecularWeight: 515.5802

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)N(C=C2CCC(=O)O)S(=O)(=O)C3=CC=C(C=C3)CNC4=CC5=CC=CC=C5C=N4

Isomeric SMILES

COC1=CC2=C(C=C1)N(C=C2CCC(=O)O)S(=O)(=O)C3=CC=C(C=C3)CNC4=CC5=CC=CC=C5C=N4

InChI

InChI=1S/C28H25N3O5S/c1-36-23-9-12-26-25(15-23)22(8-13-28(32)33)18-31(26)37(34,35)24-10-6-19(7-11-24)16-29-27-14-20-4-2-3-5-21(20)17-30-27/h2-7,9-12,14-15,17-18H,8,13,16H2,1H3,(H,29,30)(H,32,33)