N-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanamide; 1,3,7-trimethylpurine-2,6-dione

Systemtic Name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanamide; 1,3,7-trimethylpurine-2,6-dione Openeye Name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide; 1,3,7-trimethylpurine-2,6-dione CAS Name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide; 1,3,7-trimethylpurine-2,6-dione Traditional Name: caffeine; N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide Formula: C21H26N6O4 MolecularWeight: 426.46894

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC.CN1C=NC2=C1C(=O)N(C(=O)N2C)C

Isomeric SMILES

CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC.CN1C=NC2=C1C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C13H16N2O2.C8H10N4O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16);4H,1-3H3