53301729 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 35 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 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 6 6 6 7 7 7 8 8 8 9 9 10 11 11 13 14 15 15 16 16 17 17 18 19 19 20 20 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 31 32 32 32 33 33 33 30 18 32 13 14 21 33 10 12 34 12 38 39 9 10 11 12 13 14 15 16 17 19 18 35 20 36 22 23 21 24 25 21 37 26 40 27 41 28 42 29 43 30 44 30 45 31 46 31 47 48 49 50 51 52 53 54 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 2 1 1 1 2 1 2 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 10.9301 4.4654 8.1654 4.2294 6.1974 5.6974 7.2852 6.1974 7.0064 5.3884 6.1974 6.6974 7.9575 4.4374 5.3314 7.0634 8.7006 5.3314 3.6942 7.0634 6.1974 9.6517 8.4927 3.9021 2.7431 10.3948 9.2359 3.159 2 10.1869 2.2079 4.4654 7.0634 5.333 4.7945 7.6004 7.6004 7.033 7.9018 9.7806 7.9031 4.4918 2.6142 10.9845 9.107 3.2879 1.4103 1.7472 3.8454 4.4654 5.0854 6.7534 7.6004 7.3734 3.7276 -2.2276 0.073 0.073 -3.2276 2.3112 3.1202 0.7724 1.3601 1.3601 -0.2276 2.3112 1.0511 1.0511 -0.7276 -0.7276 1.7202 -1.7276 1.7202 -1.7276 -2.2276 1.4112 2.6984 2.6984 1.4112 2.0804 3.3675 3.3675 2.0804 3.0585 3.0585 -3.2276 -3.7276 2.8128 -0.4176 -0.4176 -2.0377 3.6866 3.0554 0.8048 2.89 2.89 0.8048 1.8888 3.974 3.974 1.8888 3.4734 -3.2276 -3.8476 -3.2276 -4.2646 -4.0376 -3.1907 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 8 8 9 11 11 15 16 17 17 18 19 19 20 22 23 24 25 26 27 28 29 10 12 9 10 12 15 16 18 20 22 23 21 24 25 21 26 27 28 29 30 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 677 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 2 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 00000371E07B38000010000000000000000000000001600000003060C000000000000001D400001E0050000001AC0C819E0233B692C99400A803A6726400828829A72024089921A6CCF88D267AC4B5BB8431AA64C013CAEBF79CDBF3AEA2000100000040004400020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-amino-5-benzoyl-4-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]-(4-bromophenyl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-amino-5-benzoyl-4-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]-(4-bromophenyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-amino-5-benzoyl-4-(3,4-dimethoxyphenyl)-1<I>H</I>-pyrrol-3-yl]-(4-bromophenyl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-amino-5-benzoyl-4-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]-(4-bromophenyl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-azanyl-4-(3,4-dimethoxyphenyl)-5-(phenylcarbonyl)-1H-pyrrol-3-yl]-(4-bromophenyl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-amino-5-benzoyl-4-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]-(4-bromophenyl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H21BrN2O4/c1-32-19-13-10-17(14-20(19)33-2)21-22(24(30)16-8-11-18(27)12-9-16)26(28)29-23(21)25(31)15-6-4-3-5-7-15/h3-14,29H,28H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KNEXPIODIFJXNH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.06847 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H21BrN2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 505.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=C(NC(=C2C(=O)C3=CC=C(C=C3)Br)N)C(=O)C4=CC=CC=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=C(NC(=C2C(=O)C3=CC=C(C=C3)Br)N)C(=O)C4=CC=CC=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 94.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.06847 33 0 0 0 0 0 0 0 1 -1