3-[3-bromanyl-5-[5-carbamimidoyl-3-(phenylmethyl)-1H-indol-2-yl]phenyl]propanoic acid

Systemtic Name: 3-[3-bromanyl-5-[5-carbamimidoyl-3-(phenylmethyl)-1H-indol-2-yl]phenyl]propanoic acid Openeye Name: 3-[3-(3-benzyl-5-carbamimidoyl-1H-indol-2-yl)-5-bromo-phenyl]propanoic acid CAS Name: 3-[3-bromo-5-[5-carbamimidoyl-3-(phenylmethyl)-1H-indol-2-yl]phenyl]propanoic acid IUPAC Name: 3-[3-(3-benzyl-5-carbamimidoyl-1H-indol-2-yl)-5-bromophenyl]propanoic acid Traditional Name: 3-[3-(5-amidino-3-benzyl-1H-indol-2-yl)-5-bromo-phenyl]propionic acid Formula: C25H22BrN3O2 MolecularWeight: 476.36508

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC2=C(NC3=C2C=C(C=C3)C(=N)N)C4=CC(=CC(=C4)Br)CCC(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CC2=C(NC3=C2C=C(C=C3)C(=N)N)C4=CC(=CC(=C4)Br)CCC(=O)O

InChI

InChI=1S/C25H22BrN3O2/c26-19-11-16(6-9-23(30)31)10-18(13-19)24-21(12-15-4-2-1-3-5-15)20-14-17(25(27)28)7-8-22(20)29-24/h1-5,7-8,10-11,13-14,29H,6,9,12H2,(H3,27,28)(H,30,31)