2-[1-(4-methyl-2-sulfooxy-phenyl)-3,4-dihydropyrimido[1,6-a]indol-5-yl]ethanoic acid

Systemtic Name: 2-[1-(4-methyl-2-sulfooxy-phenyl)-3,4-dihydropyrimido[1,6-a]indol-5-yl]ethanoic acid Openeye Name: 2-[1-(4-methyl-2-sulfooxy-phenyl)-3,4-dihydropyrimido[1,6-a]indol-5-yl]acetic acid CAS Name: 2-[1-(4-methyl-2-sulfooxyphenyl)-3,4-dihydropyrimido[1,6-a]indol-5-yl]acetic acid IUPAC Name: 2-[1-(4-methyl-2-sulfooxyphenyl)-3,4-dihydropyrimido[1,6-a]indol-5-yl]acetic acid Traditional Name: 2-[1-(4-methyl-2-sulfoxy-phenyl)-3,4-dihydropyrimid[1,6-a]indol-5-yl]acetic acid Formula: C20H18N2O6S MolecularWeight: 414.43172

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C2=NCCC3=C(C4=CC=CC=C4N32)CC(=O)O)OS(=O)(=O)O

Isomeric SMILES

CC1=CC(=C(C=C1)C2=NCCC3=C(C4=CC=CC=C4N32)CC(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C20H18N2O6S/c1-12-6-7-14(18(10-12)28-29(25,26)27)20-21-9-8-17-15(11-19(23)24)13-4-2-3-5-16(13)22(17)20/h2-7,10H,8-9,11H2,1H3,(H,23,24)(H,25,26,27)