11957214 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 53 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 5 1 2 2 3 4 4 5 5 5 6 6 6 6 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 20 20 21 22 22 23 23 24 24 25 26 26 26 19 26 19 21 48 8 9 15 7 8 10 11 9 12 14 13 27 28 29 30 31 32 16 33 17 34 18 35 36 37 38 17 19 39 20 40 21 22 23 24 41 25 42 25 43 44 45 46 47 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 14 8 35 18 40 20 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 5.5087 1.403 2.269 8.8969 5.8133 5.8133 4.8671 6.3969 4.8671 6.6233 5.5059 4.001 4.001 7.3969 6.124 3.135 3.135 7.8969 2.269 8.8969 9.3969 9.3969 10.3969 10.3969 10.8969 0.5369 6.9869 7.1255 6.2598 6.0959 5.3153 4.9159 4.001 4.001 7.7069 5.5346 6.3166 6.7133 2.5981 7.5869 9.0869 10.7069 10.7069 11.5169 0.8469 0 0.2269 9.2069 0 6.1328 7.6328 3.0347 4.8281 6.4376 6.1328 5.6328 5.1328 7.0239 7.3891 6.6328 4.6328 5.6328 3.8776 6.1328 5.1328 4.7668 6.6328 4.7668 3.9008 5.6328 3.9008 5.6328 4.7668 6.6328 6.5217 7.3875 7.5262 7.5797 7.9791 7.1986 7.2528 4.0128 6.1697 3.685 3.2882 4.0702 4.8228 4.2299 6.1697 3.3638 6.1697 4.7668 7.1698 6.9428 6.0959 2.4978 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 12 13 16 20 20 21 22 23 24 9 12 13 16 17 17 21 22 23 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 578 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A3000000200000000000000000000000100000000306000000000000040014000001E00000800000E0C81980632CE83000600A80324F24C008200002522000888013E6CD8082632C2B59B84710864C01148F98798D9F39F88000200000A00001000040000140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[(E)-2-(2-hydroxyphenyl)vinyl]-1,3,3-trimethyl-indol-1-ium-5-carboxylate;iodide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-2-(2-hydroxyphenyl)ethenyl]-1,3,3-trimethyl-5-indol-1-iumcarboxylic acid methyl ester;iodide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[(<I>E</I>)-2-(2-hydroxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate;iodide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[(E)-2-(2-hydroxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate;iodide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[(E)-2-(2-hydroxyphenyl)ethenyl]-1,3,3-trimethyl-indol-1-ium-5-carboxylate;iodide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-2-(2-hydroxyphenyl)vinyl]-1,3,3-trimethyl-indol-1-ium-5-carboxylic acid methyl ester;iodide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H21NO3.HI/c1-21(2)16-13-15(20(24)25-4)9-11-17(16)22(3)19(21)12-10-14-7-5-6-8-18(14)23;/h5-13H,1-4H3;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NRQZRFXIQMRNMR-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 463.06444 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H22INO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 463.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C2=C(C=CC(=C2)C(=O)OC)[N+](=C1C=CC3=CC=CC=C3O)C)C.[I-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C2=C(C=CC(=C2)C(=O)OC)[N+](=C1/C=C/C3=CC=CC=C3O)C)C.[I-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 49.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 463.06444 26 0 0 0 1 1 0 0 2 -1