65096 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 16 8 8 8 8 8 8 7 7 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 2 3 3 4 5 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 18 20 21 21 21 22 22 22 2 5 6 7 19 18 21 20 38 13 14 26 15 20 31 11 12 14 13 16 15 23 24 17 25 27 28 18 29 19 30 19 22 32 33 34 35 36 37 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 3 3 3 9.7905 3 2 4 6.5443 8.1441 6.5443 5.5981 6.855 5.5981 7.1279 7.8335 4.732 4.732 3.866 3.866 9.1226 3 9.4333 6.8344 6.2411 7.7479 6.7369 7.854 8.4473 4.732 4.732 7.7301 3.62 3 2.38 10.0226 9.6259 8.844 2.4631 -2.3794 -1.3794 0.6206 1.9945 -3.3794 -2.3794 -2.3794 -1.1841 2.5326 0.4254 0.1206 1.3759 -0.8794 -0.3794 1.5821 0.6206 -1.3794 0.1206 -0.8794 2.7388 1.6206 3.6894 1.9956 1.4632 -0.3794 -1.7734 0.9624 1.4948 1.2406 -1.9994 2.9941 1.6206 2.2406 1.6206 3.4968 4.2787 3.882 -3.6894 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 13 16 17 18 13 14 11 14 13 16 17 18 19 19 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 491 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073380040000000000000000000000000016000000030000000000000005801F000001E00100800000C0CC19E063EC6F2C99480A8033577543082882031222000D9A03EEC980D26E2C4B19B84302A66D619CAE807B0D0F30EA0400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl] hydrogen sulfate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sulfuric acid [3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(2-acetamidoethyl)-5-methoxy-1<I>H</I>-indol-6-yl] hydrogen sulfate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl] hydrogen sulfate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl] hydrogen sulfate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sulfuric acid [3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QQEILXDLZRLTME-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.07290741 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H16N2O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)OS(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)OS(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 126 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.07290741 22 0 0 0 0 0 0 0 1 -1