2-[(4-oxidanylidene-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]hexanoic acid

Systemtic Name: 2-[(4-oxidanylidene-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]hexanoic acid Openeye Name: 2-[(3-allyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]hexanoic acid CAS Name: 2-[(4-oxo-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)thio]hexanoic acid IUPAC Name: 2-[(4-oxo-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]hexanoic acid Traditional Name: 2-[(3-allyl-4-keto-5H-pyrimid[5,4-b]indol-2-yl)thio]hexanoic acid Formula: C19H21N3O3S MolecularWeight: 371.45334

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)O)SC1=NC2=C(C(=O)N1CC=C)NC3=CC=CC=C32

Isomeric SMILES

CCCCC(C(=O)O)SC1=NC2=C(C(=O)N1CC=C)NC3=CC=CC=C32

InChI

InChI=1S/C19H21N3O3S/c1-3-5-10-14(18(24)25)26-19-21-15-12-8-6-7-9-13(12)20-16(15)17(23)22(19)11-4-2/h4,6-9,14,20H,2-3,5,10-11H2,1H3,(H,24,25)