1-[(3-tert-butyl-5-carboxy-phenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid

Systemtic Name: 1-[(3-tert-butyl-5-carboxy-phenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid Openeye Name: 1-[(3-tert-butyl-5-carboxy-phenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid CAS Name: 1-[(3-tert-butyl-5-carboxyphenyl)methyl]-3-(2-mercaptoethyl)-2-indolecarboxylic acid IUPAC Name: 1-[(3-tert-butyl-5-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid Traditional Name: 1-(3-tert-butyl-5-carboxy-benzyl)-3-(2-mercaptoethyl)indole-2-carboxylic acid Formula: C23H25NO4S MolecularWeight: 411.5139

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1)CN2C3=CC=CC=C3C(=C2C(=O)O)CCS)C(=O)O

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1)CN2C3=CC=CC=C3C(=C2C(=O)O)CCS)C(=O)O

InChI

InChI=1S/C23H25NO4S/c1-23(2,3)16-11-14(10-15(12-16)21(25)26)13-24-19-7-5-4-6-17(19)18(8-9-29)20(24)22(27)28/h4-7,10-12,29H,8-9,13H2,1-3H3,(H,25,26)(H,27,28)