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

Systemtic Name: 3-[3-(2-azanyl-2-oxidanylidene-ethyl)-2-ethyl-1-(phenylmethyl)indol-5-yl]sulfanylpropylphosphonic acid Openeye Name: 3-[3-(2-amino-2-oxo-ethyl)-1-benzyl-2-ethyl-indol-5-yl]sulfanylpropylphosphonic acid CAS Name: 3-[[3-(2-amino-2-oxoethyl)-2-ethyl-1-(phenylmethyl)-5-indolyl]thio]propylphosphonic acid IUPAC Name: 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropylphosphonic acid Traditional Name: 3-[[3-(2-amino-2-keto-ethyl)-1-benzyl-2-ethyl-indol-5-yl]thio]propylphosphonic acid Formula: C22H27N2O4PS MolecularWeight: 446.499541

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)SCCCP(=O)(O)O)CC(=O)N

Isomeric SMILES

CCC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)SCCCP(=O)(O)O)CC(=O)N

InChI

InChI=1S/C22H27N2O4PS/c1-2-20-19(14-22(23)25)18-13-17(30-12-6-11-29(26,27)28)9-10-21(18)24(20)15-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H2,23,25)(H2,26,27,28)