N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-5-fluoranyl-2-methyl-1H-indole-3-carboxamide hydrate

Systemtic Name: N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-5-fluoranyl-2-methyl-1H-indole-3-carboxamide hydrate Openeye Name: N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-5-fluoro-2-methyl-1H-indole-3-carboxamide hydrate CAS Name: N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-5-fluoro-2-methyl-1H-indole-3-carboxamide hydrate IUPAC Name: N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-5-fluoro-2-methyl-1H-indole-3-carboxamide hydrate Traditional Name: N-(3-cyano-4-neopentyloxy-phenyl)-5-fluoro-2-methyl-1H-indole-3-carboxamide hydrate Formula: C22H24FN3O3 MolecularWeight: 397.442663

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(N1)C=CC(=C2)F)C(=O)NC3=CC(=C(C=C3)OCC(C)(C)C)C#N.O

Isomeric SMILES

CC1=C(C2=C(N1)C=CC(=C2)F)C(=O)NC3=CC(=C(C=C3)OCC(C)(C)C)C#N.O

InChI

InChI=1S/C22H22FN3O2.H2O/c1-13-20(17-10-15(23)5-7-18(17)25-13)21(27)26-16-6-8-19(14(9-16)11-24)28-12-22(2,3)4;/h5-10,25H,12H2,1-4H3,(H,26,27);1H2