2992266 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 8 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 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 9 9 9 10 10 12 12 13 14 15 15 15 16 16 18 18 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 13 19 11 17 20 17 8 14 32 7 9 13 27 8 28 29 10 11 30 31 11 12 14 15 16 17 33 34 35 18 36 19 37 38 21 39 40 22 23 24 41 25 42 26 43 26 44 45 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 6 7 9 13 27 3 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 3.4782 5.3147 9.2106 9.2106 7.127 4.4487 5.3147 6.1808 4.4487 6.1808 5.3147 7.127 3.5827 7.7106 7.4376 2.6691 8.7106 2 2.5 10.2106 10.7106 11.7106 10.2106 12.2106 10.7106 11.7106 3.9118 4.9162 5.7133 4.2366 3.8381 7.3196 8.027 7.6302 6.8483 2.5402 1.3834 2.2478 10.7932 10.1029 12.0206 9.5906 12.8306 10.4006 12.0206 -1.2625 2.732 -0.134 1.5981 -0.0727 0.2321 -0.2679 0.2321 1.232 1.232 1.732 1.5368 -0.2679 0.7321 2.4873 0.1388 0.7321 -0.6044 -1.4704 -0.134 -1 -1 -1.866 -1.866 -2.732 -2.732 0.5421 -0.7429 -0.7429 1.8147 1.1244 -0.662 2.2947 3.0766 2.6799 0.7452 -0.5396 -2.0368 0.0781 0.4766 -0.4631 -1.866 -1.866 -3.269 -3.269 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 8 10 12 13 16 18 21 21 22 23 24 25 13 19 8 14 13 10 12 14 16 18 19 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 530 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A380000000000000000000000000000016240000030600000000000005801F000001E00100000000D0CA19E02328C92C99440A803ACF2CC04828820272020089921B64CD80E267AC4B5BB8739A8E4D011D8E9C7BFDFF1BE80000000000000008000008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl 6-(2-furyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2-furanyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid (phenylmethyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (phenylmethyl) 6-(furan-2-yl)-3-methyl-4-oxidanylidene-1,5,6,7-tetrahydroindole-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2-furyl)-4-keto-3-methyl-1,5,6,7-tetrahydroindole-2-carboxylic acid benzyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19NO4/c1-13-19-16(10-15(11-17(19)23)18-8-5-9-25-18)22-20(13)21(24)26-12-14-6-3-2-4-7-14/h2-9,15,22H,10-12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 POCFCSWCKQCOOT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 349.13140809 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H19NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 349.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(NC2=C1C(=O)CC(C2)C3=CC=CO3)C(=O)OCC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(NC2=C1C(=O)CC(C2)C3=CC=CO3)C(=O)OCC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 349.13140809 26 1 0 1 0 0 0 0 1 -1