2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrimidin-5-yl-indol-1-yl]ethanoic acid

Systemtic Name: 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrimidin-5-yl-indol-1-yl]ethanoic acid Openeye Name: 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrimidin-5-yl-indol-1-yl]acetic acid CAS Name: 2-[3-[(4-chlorophenyl)thio]-2-methyl-4-(5-pyrimidinyl)-1-indolyl]acetic acid IUPAC Name: 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrimidin-5-ylindol-1-yl]acetic acid Traditional Name: 2-[3-[(4-chlorophenyl)thio]-2-methyl-4-(5-pyrimidyl)indol-1-yl]acetic acid Formula: C21H16ClN3O2S MolecularWeight: 409.88864

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(C=CC=C2N1CC(=O)O)C3=CN=CN=C3)SC4=CC=C(C=C4)Cl

Isomeric SMILES

CC1=C(C2=C(C=CC=C2N1CC(=O)O)C3=CN=CN=C3)SC4=CC=C(C=C4)Cl

InChI

InChI=1S/C21H16ClN3O2S/c1-13-21(28-16-7-5-15(22)6-8-16)20-17(14-9-23-12-24-10-14)3-2-4-18(20)25(13)11-19(26)27/h2-10,12H,11H2,1H3,(H,26,27)