56588885 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 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 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 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 15 15 16 17 17 17 18 18 19 19 20 21 21 22 24 24 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 34 34 35 35 36 36 36 37 14 23 36 20 23 11 14 17 10 13 20 8 10 12 9 14 11 16 15 38 39 13 18 19 16 23 40 24 41 42 21 43 22 44 25 22 26 45 27 28 29 30 46 47 48 31 49 32 50 34 51 35 52 33 53 33 54 55 37 56 37 57 58 59 60 61 2 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 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 5.273 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 7.399 8.4289 8.7619 3.5 10.6452 6.8088 2.5 4 11.6238 10.3346 2 3.5 2.5 12.2916 11.0024 8.7619 11.9809 5.8346 5.0462 7.3958 3.4174 4.1077 6.3684 9.6476 8.6837 6.3083 6.4428 7.3093 2.19 4.62 11.8164 9.7279 1.38 3.81 2.19 12.8983 10.8098 9.2988 9.0719 8.2249 12.395 -1.026 2.9613 0.4363 2.0953 0.7293 -0.4378 -0.2707 0.2293 1.2293 0.2293 1.534 -1.2425 -1.3456 -0.0755 1.2293 1.7293 0.7293 -2.0713 -2.2846 -0.2316 -3.0201 -3.1274 2.0953 1.5953 -0.9759 -3.8274 1.5953 2.4613 -0.7697 -1.9264 2.4613 3.3274 3.3274 -1.514 -2.6707 3.8274 -2.4645 2.1009 1.8432 2.3493 0.5172 0.1187 -1.9999 -2.3417 -3.6926 -3.4614 -4.3279 -4.1933 1.0584 2.4613 -0.1803 -2.0543 2.4613 3.8643 3.8643 -1.3861 -3.26 3.5174 4.3643 4.1374 -2.926 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 6 6 7 7 7 8 9 10 12 12 13 15 18 19 21 24 24 25 25 27 28 29 30 31 32 34 35 10 13 8 10 12 9 16 15 13 18 19 16 21 22 22 27 28 29 30 31 32 34 35 33 33 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 878 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 0 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 00000371E07B3800000000000000000000000000000162C000003060C180000000005801FC00001E00000000000C08C19E0632C8F30C1400A80325F25C00828020250220089821386CD80826FAC0B59984318866C601C8E9C79CD9F29EC8000240001200009000048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 6-benzoyl-2-benzyl-9-methyl-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-methyl-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 6-benzoyl-2-benzyl-9-methyl-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-2-benzyl-9-methyl-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-methyl-1-oxidanylidene-6-(phenylcarbonyl)-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 6-benzoyl-2-benzyl-1-keto-9-methyl-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/C31H24N2O4/c1-19-13-14-25-23(15-19)27-26-22(18-32(30(26)35)17-20-9-5-3-6-10-20)16-24(31(36)37-2)28(27)33(25)29(34)21-11-7-4-8-12-21/h3-16H,17-18H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JQVMHMQSRICOJU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 488.17360725 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H24N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 488.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)N(C3=C(C=C4CN(C(=O)C4=C23)CC5=CC=CC=C5)C(=O)OC)C(=O)C6=CC=CC=C6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)N(C3=C(C=C4CN(C(=O)C4=C23)CC5=CC=CC=C5)C(=O)OC)C(=O)C6=CC=CC=C6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 68.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 488.17360725 37 0 0 0 0 0 0 0 1 -1