2-methyl-1-oxidanylidene-10-(phenylmethyl)-4,5-dihydro-3H-azepino[3,4-b]indole-7-sulfonic acid

Systemtic Name: 2-methyl-1-oxidanylidene-10-(phenylmethyl)-4,5-dihydro-3H-azepino[3,4-b]indole-7-sulfonic acid Openeye Name: 10-benzyl-2-methyl-1-oxo-4,5-dihydro-3H-azepino[3,4-b]indole-7-sulfonic acid CAS Name: 2-methyl-1-oxo-10-(phenylmethyl)-4,5-dihydro-3H-azepino[3,4-b]indole-7-sulfonic acid IUPAC Name: 10-benzyl-2-methyl-1-oxo-4,5-dihydro-3H-azepino[3,4-b]indole-7-sulfonic acid Traditional Name: 10-benzyl-1-keto-2-methyl-4,5-dihydro-3H-azepin[3,4-b]indole-7-sulfonic acid Formula: C20H20N2O4S MolecularWeight: 384.4488

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCCC2=C(C1=O)N(C3=C2C=C(C=C3)S(=O)(=O)O)CC4=CC=CC=C4

Isomeric SMILES

CN1CCCC2=C(C1=O)N(C3=C2C=C(C=C3)S(=O)(=O)O)CC4=CC=CC=C4

InChI

InChI=1S/C20H20N2O4S/c1-21-11-5-8-16-17-12-15(27(24,25)26)9-10-18(17)22(19(16)20(21)23)13-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,24,25,26)