56588856 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 8 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 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 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 17 17 18 19 19 19 20 20 21 21 22 23 23 24 26 27 27 28 28 29 29 30 30 30 31 31 32 32 33 33 33 34 34 34 35 16 23 30 24 33 25 34 22 25 13 16 19 12 15 22 10 12 14 11 16 13 18 17 36 37 15 20 21 18 25 38 23 39 40 24 41 26 42 27 43 44 26 45 28 29 31 46 32 47 48 49 50 35 51 35 52 53 54 55 56 57 58 59 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 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 5.273 2.5 6.8088 8.2619 10.7217 9.7619 5 8.9989 7.3958 6.5298 6.5298 8.2619 5.5836 7.6051 8.5938 5.5836 8.2619 7.3958 4 6.9843 9.0303 9.9774 3.5 7.399 8.7619 8.4289 10.6452 10.3346 11.6238 2 11.0024 12.2916 7.2128 8.7619 11.9809 5.8346 5.0462 7.3958 3.4174 4.1077 6.3684 9.6476 4.0826 3.3923 8.6837 9.7279 11.8164 2.5369 1.69 1.4631 10.8098 12.8983 6.6456 7.4633 7.7799 9.2988 9.0719 8.2249 12.395 -0.5686 2.0527 -3.37 3.4187 0.8936 2.5527 1.1867 0.0196 0.1867 0.6867 1.6867 0.6867 1.9914 -0.7852 -0.8882 0.3819 1.6867 2.1867 1.1867 -1.6139 -1.8272 0.2258 2.0527 -2.5627 2.5527 -2.6701 -0.5185 -1.469 -0.3123 2.9187 -2.2133 -1.0566 -4.2847 4.2847 -2.0071 2.5583 2.3006 2.8067 0.9746 0.5761 -1.5425 -1.8843 2.2647 2.6633 -3.2353 -1.5969 0.277 3.2287 3.4556 2.6087 -2.8026 -0.9287 -4.5352 -4.8519 -4.0342 3.9747 4.8217 4.5947 -2.4686 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 11 12 14 14 15 17 20 21 24 27 27 28 29 31 32 12 15 10 12 14 11 18 17 15 20 21 18 24 26 26 28 29 31 32 35 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 814 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800000000000000000000000000000162C000003060C000000000005801FC00001E00000000000C0CE19E0632CEF30C1400A80325F25C008288202522200898213E6CD80E26FAC4B59B8531A866C611D8E9C7BCD9F39EC8400340001200009080068000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 6-benzoyl-9-methoxy-2-(2-methoxyethyl)-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-benzoyl-9-methoxy-2-(2-methoxyethyl)-1-oxo-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 6-benzoyl-9-methoxy-2-(2-methoxyethyl)-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 6-benzoyl-9-methoxy-2-(2-methoxyethyl)-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 9-methoxy-2-(2-methoxyethyl)-1-oxidanylidene-6-(phenylcarbonyl)-3H-pyrrolo[3,4-c]carbazole-5-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-benzoyl-1-keto-9-methoxy-2-(2-methoxyethyl)-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/C27H24N2O6/c1-33-12-11-28-15-17-13-20(27(32)35-3)24-23(22(17)26(28)31)19-14-18(34-2)9-10-21(19)29(24)25(30)16-7-5-4-6-8-16/h4-10,13-14H,11-12,15H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NIGVQEMQXLODCW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.16343649 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H24N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCN1CC2=CC(=C3C(=C2C1=O)C4=C(N3C(=O)C5=CC=CC=C5)C=CC(=C4)OC)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCN1CC2=CC(=C3C(=C2C1=O)C4=C(N3C(=O)C5=CC=CC=C5)C=CC(=C4)OC)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.16343649 35 0 0 0 0 0 0 0 1 -1