2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid

Systemtic Name: 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid Openeye Name: 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid CAS Name: 2-[[(E)-3-(1,3-benzodioxol-5-yl)-1-oxoprop-2-enyl]-[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name: 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid Traditional Name: 2-[[(E)-3-(1,3-benzodioxol-5-yl)acryloyl]-[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino]-3-(1H-indol-3-yl)propionic acid Formula: C29H23ClN2O7 MolecularWeight: 546.95512

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)C=CC(=O)N(CC3=CC4=C(C=C3Cl)OCO4)C(CC5=CNC6=CC=CC=C65)C(=O)O

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)/C=C/C(=O)N(CC3=CC4=C(C=C3Cl)OCO4)C(CC5=CNC6=CC=CC=C65)C(=O)O

InChI

InChI=1S/C29H23ClN2O7/c30-21-12-27-26(38-16-39-27)11-19(21)14-32(28(33)8-6-17-5-7-24-25(9-17)37-15-36-24)23(29(34)35)10-18-13-31-22-4-2-1-3-20(18)22/h1-9,11-13,23,31H,10,14-16H2,(H,34,35)/b8-6+