56588879 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 2 5 5 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 16 18 19 19 19 20 20 21 21 22 22 24 24 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 34 34 35 35 36 36 36 37 38 38 38 3 4 7 22 17 23 38 23 11 15 14 17 19 10 11 13 12 17 16 14 18 15 20 39 40 21 18 23 41 26 42 43 24 44 25 45 27 28 25 46 47 29 30 31 48 32 49 34 50 35 51 33 36 33 52 53 37 54 37 55 56 57 58 59 60 61 62 2 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 9.9889 5.273 9.848 10.1298 8.5626 9.8895 8.9989 5 7.3958 6.5298 8.2619 6.5298 7.6051 5.5836 8.5938 8.2619 5.5836 7.3958 4 6.9843 9.0303 10.9789 8.9047 7.399 8.4289 3.5 11.3519 11.596 4 2.5 12.342 12.586 12.959 3.5 2 12.715 2.5 9.2054 5.8346 5.0462 7.3958 3.4174 4.1077 6.3684 9.6476 7.033 8.6837 10.9694 11.3647 4.62 2.19 12.9686 13.5728 3.81 1.38 12.1397 12.9462 13.2902 2.19 9.6804 9.604 8.7305 -0.8655 -1.3128 -1.8555 0.1245 2.6482 1.5349 -0.7246 0.4425 -0.5575 -0.0575 -0.0575 0.9425 -1.5293 1.2472 -1.6324 0.9425 -0.3623 1.4425 0.4425 -2.3581 -2.5714 -1.0064 1.7085 -3.3069 -3.4142 1.3085 -1.9342 -0.2194 2.1745 1.3085 -2.0751 -0.3603 -1.2882 3.0406 2.1745 -3.0029 3.0406 3.4142 1.8141 1.5564 2.0625 0.2304 -0.1681 -2.2867 -2.6285 -3.8074 -3.9795 -2.4221 0.3558 2.1745 0.7716 0.1276 -1.3755 3.5775 2.1745 -3.2342 -3.5782 -2.7717 3.5775 3.0157 3.8892 3.8128 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 9 9 10 11 12 13 13 15 16 20 21 22 22 24 26 26 27 28 29 30 31 32 34 35 11 15 10 11 13 12 16 18 15 20 21 18 24 25 27 28 25 29 30 31 32 34 35 33 33 37 37 0 Compound Canonicalized 5 2012.01.05 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1000 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371E07B3800400000000000000000000000000162C000003060C180000000005801FC00001E04004000000C08C1DE0632C9F3081402A80325F25C70C28030250220089839386CD80826FAC0B59984318866C601C8E9C79CD9F29EC80002C0001200009000058000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-benzyl-6-(m-tolylsulfonyl)-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(3-methylphenyl)sulfonyl-1-oxo-2-(phenylmethyl)-3H-pyrrolo[3,4-c]carbazole-5-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-benzyl-6-(3-methylphenyl)sulfonyl-1-oxo-3<I>H</I>-pyrrolo[3,4-c]carbazole-5-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-benzyl-6-(3-methylphenyl)sulfonyl-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 6-(3-methylphenyl)sulfonyl-1-oxidanylidene-2-(phenylmethyl)-3H-pyrrolo[3,4-c]carbazole-5-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-benzyl-1-keto-6-(m-tolylsulfonyl)-3H-pyrrolo[3,4-c]carbazole-5-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H24N2O5S/c1-19-9-8-12-22(15-19)38(35,36)32-25-14-7-6-13-23(25)27-26-21(16-24(28(27)32)30(34)37-2)18-31(29(26)33)17-20-10-4-3-5-11-20/h3-16H,17-18H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RINUHVZVXOWDSE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.14059304 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H24N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)S(=O)(=O)N2C3=CC=CC=C3C4=C5C(=CC(=C42)C(=O)OC)CN(C5=O)CC6=CC=CC=C6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)S(=O)(=O)N2C3=CC=CC=C3C4=C5C(=CC(=C42)C(=O)OC)CN(C5=O)CC6=CC=CC=C6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 94.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.14059304 38 0 0 0 0 0 0 0 1 -1