ethyl 2-[[3-(4-nitrophenyl)-4-oxidanylidene-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate

Systemtic Name: ethyl 2-[[3-(4-nitrophenyl)-4-oxidanylidene-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate Openeye Name: ethyl 2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate CAS Name: 2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]thio]propanoic acid ethyl ester IUPAC Name: ethyl 2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate Traditional Name: 2-[[4-keto-3-(4-nitrophenyl)-5H-pyrimid[5,4-b]indol-2-yl]thio]propionic acid ethyl ester Formula: C21H18N4O5S MolecularWeight: 438.45642

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C)SC1=NC2=C(C(=O)N1C3=CC=C(C=C3)[N+](=O)[O-])NC4=CC=CC=C42

Isomeric SMILES

CCOC(=O)C(C)SC1=NC2=C(C(=O)N1C3=CC=C(C=C3)[N+](=O)[O-])NC4=CC=CC=C42

InChI

InChI=1S/C21H18N4O5S/c1-3-30-20(27)12(2)31-21-23-17-15-6-4-5-7-16(15)22-18(17)19(26)24(21)13-8-10-14(11-9-13)25(28)29/h4-12,22H,3H2,1-2H3