tert-butyl 6-[2-[(2-fluoranyl-4-methyl-phenyl)amino]-2-oxidanylidene-ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate

Systemtic Name: tert-butyl 6-[2-[(2-fluoranyl-4-methyl-phenyl)amino]-2-oxidanylidene-ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate Openeye Name: tert-butyl 6-[2-(2-fluoro-4-methyl-anilino)-2-oxo-ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate CAS Name: 6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate Traditional Name: 6-[2-(2-fluoro-4-methyl-anilino)-2-keto-ethyl]-1,2,4,5-tetrahydroazepin[4,5-b]indole-3-carboxylic acid tert-butyl ester Formula: C26H30FN3O3 MolecularWeight: 451.533103

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)NC(=O)CN2C3=C(CCN(CC3)C(=O)OC(C)(C)C)C4=CC=CC=C42)F

Isomeric SMILES

CC1=CC(=C(C=C1)NC(=O)CN2C3=C(CCN(CC3)C(=O)OC(C)(C)C)C4=CC=CC=C42)F

InChI

InChI=1S/C26H30FN3O3/c1-17-9-10-21(20(27)15-17)28-24(31)16-30-22-8-6-5-7-18(22)19-11-13-29(14-12-23(19)30)25(32)33-26(2,3)4/h5-10,15H,11-14,16H2,1-4H3,(H,28,31)