3-[3-(2-azanyl-2-oxidanylidene-ethyl)-2-methyl-1-(phenylmethyl)indol-5-yl]oxypropane-1-sulfonic acid

Systemtic Name: 3-[3-(2-azanyl-2-oxidanylidene-ethyl)-2-methyl-1-(phenylmethyl)indol-5-yl]oxypropane-1-sulfonic acid Openeye Name: 3-[3-(2-amino-2-oxo-ethyl)-1-benzyl-2-methyl-indol-5-yl]oxypropane-1-sulfonic acid CAS Name: 3-[[3-(2-amino-2-oxoethyl)-2-methyl-1-(phenylmethyl)-5-indolyl]oxy]-1-propanesulfonic acid IUPAC Name: 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypropane-1-sulfonic acid Traditional Name: 3-[3-(2-amino-2-keto-ethyl)-1-benzyl-2-methyl-indol-5-yl]oxypropane-1-sulfonic acid Formula: C21H24N2O5S MolecularWeight: 416.49066

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OCCCS(=O)(=O)O)CC(=O)N

Isomeric SMILES

CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OCCCS(=O)(=O)O)CC(=O)N

InChI

InChI=1S/C21H24N2O5S/c1-15-18(13-21(22)24)19-12-17(28-10-5-11-29(25,26)27)8-9-20(19)23(15)14-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H2,22,24)(H,25,26,27)