methyl (2S)-1-[[4-(1-methylindol-2-yl)carbonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidin-1-ium-2-carboxylate

Systemtic Name: methyl (2S)-1-[[4-(1-methylindol-2-yl)carbonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidin-1-ium-2-carboxylate Openeye Name: methyl (2S)-1-[[4-(1-methylindole-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidin-1-ium-2-carboxylate CAS Name: (2S)-1-[[4-[(1-methyl-2-indolyl)-oxomethyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-pyrrolidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl (2S)-1-[[4-(1-methylindole-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidin-1-ium-2-carboxylate Traditional Name: (2S)-1-[[4-(1-methylindole-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidin-1-ium-2-carboxylic acid methyl ester Formula: C26H30N3O4+ MolecularWeight: 448.5341

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=CC=CC=C2C=C1C(=O)N3CCOC4=C(C3)C=C(C=C4)C[NH+]5CCCC5C(=O)OC

Isomeric SMILES

CN1C2=CC=CC=C2C=C1C(=O)N3CCOC4=C(C3)C=C(C=C4)C[NH+]5CCC[C@H]5C(=O)OC

InChI

InChI=1S/C26H29N3O4/c1-27-21-7-4-3-6-19(21)15-23(27)25(30)29-12-13-33-24-10-9-18(14-20(24)17-29)16-28-11-5-8-22(28)26(31)32-2/h3-4,6-7,9-10,14-15,22H,5,8,11-13,16-17H2,1-2H3/p+1/t22-/m0/s1