3-[6-carbamimidoyl-1-(1-oxidanyl-1-oxidanylidene-propan-2-yl)indol-2-yl]-2-(4-pyrrolidin-3-yloxyphenyl)propanoic acid

Systemtic Name: 3-[6-carbamimidoyl-1-(1-oxidanyl-1-oxidanylidene-propan-2-yl)indol-2-yl]-2-(4-pyrrolidin-3-yloxyphenyl)propanoic acid Openeye Name: 3-[6-carbamimidoyl-1-(2-hydroxy-1-methyl-2-oxo-ethyl)indol-2-yl]-2-(4-pyrrolidin-3-yloxyphenyl)propanoic acid CAS Name: 3-[6-carbamimidoyl-1-(1-hydroxy-1-oxopropan-2-yl)-2-indolyl]-2-[4-(3-pyrrolidinyloxy)phenyl]propanoic acid IUPAC Name: 3-[6-carbamimidoyl-1-(1-hydroxy-1-oxopropan-2-yl)indol-2-yl]-2-(4-pyrrolidin-3-yloxyphenyl)propanoic acid Traditional Name: 3-[6-amidino-1-(2-hydroxy-2-keto-1-methyl-ethyl)indol-2-yl]-2-(4-pyrrolidin-3-yloxyphenyl)propionic acid Formula: C25H28N4O5 MolecularWeight: 464.51362

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O)N1C(=CC2=C1C=C(C=C2)C(=N)N)CC(C3=CC=C(C=C3)OC4CCNC4)C(=O)O

Isomeric SMILES

CC(C(=O)O)N1C(=CC2=C1C=C(C=C2)C(=N)N)CC(C3=CC=C(C=C3)OC4CCNC4)C(=O)O

InChI

InChI=1S/C25H28N4O5/c1-14(24(30)31)29-18(10-16-2-3-17(23(26)27)11-22(16)29)12-21(25(32)33)15-4-6-19(7-5-15)34-20-8-9-28-13-20/h2-7,10-11,14,20-21,28H,8-9,12-13H2,1H3,(H3,26,27)(H,30,31)(H,32,33)