13222208 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 28 29 29 30 30 31 11 4 5 8 25 26 6 11 7 9 7 10 32 17 18 13 14 15 16 12 23 24 19 33 20 34 21 35 22 36 25 37 26 38 27 39 27 40 28 41 28 42 29 43 30 44 45 46 47 48 31 49 31 50 51 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 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 7.6302 5.6622 5.6622 6.4712 4.8532 6.1622 5.1622 5.6622 3.9021 6.2667 7.4223 8.4004 3.6942 3.159 7.1803 5.4577 4.7962 6.5282 2.7431 2.2079 7.2848 5.5622 9.0695 8.7094 4.7962 6.5282 2 6.4758 10.0477 9.6876 10.3567 4.7978 4.155 3.2879 7.6818 4.8913 4.2592 7.0652 2.6142 1.7472 7.8512 5.0606 8.878 8.2946 4.2592 7.0652 1.4103 6.5406 10.4625 9.8792 10.9632 -1.4606 -0.7612 -3.7612 -0.1734 -0.1734 0.7776 0.7776 -1.7612 -0.4824 1.7722 -0.4824 -0.2745 -1.4606 0.1867 2.1789 2.36 -2.2612 -2.2612 -1.7696 -0.1223 3.1734 3.3545 -1.0177 0.6765 -3.2612 -3.2612 -1.1005 3.7612 -0.8098 0.8844 0.1413 1.2792 -1.8754 0.7931 1.8145 2.1078 -1.9512 -1.9512 -2.3761 0.2925 3.4256 3.7189 -1.6073 1.1373 -3.5712 -3.5712 -1.2921 4.3778 -1.2705 1.4741 0.2702 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 8 8 2 2 3 3 4 5 6 8 8 9 9 10 10 12 12 13 14 15 16 17 18 19 20 21 22 23 24 29 30 4 5 25 26 6 7 7 17 18 13 14 15 16 23 24 19 20 21 22 25 26 27 27 28 28 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 568 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000000000000000000000000000001600000003C60C100000000000001F400001E00000000000C0CC19E043CC0930C1000A803B477440082802037022008D821B864D80820F2C0D5F1842508608000C8C9871889C09E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3,5-diphenyl-1-(4-pyridyl)pyrrol-2-yl]-phenyl-methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3,5-diphenyl-1-pyridin-4-yl-2-pyrrolyl)-phenylmethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3,5-diphenyl-1-pyridin-4-ylpyrrol-2-yl)-phenylmethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3,5-diphenyl-1-pyridin-4-ylpyrrol-2-yl)-phenylmethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3,5-diphenyl-1-pyridin-4-yl-pyrrol-2-yl)-phenyl-methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3,5-diphenyl-1-(4-pyridyl)pyrrol-2-yl]-phenyl-methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H20N2O/c31-28(23-14-8-3-9-15-23)27-25(21-10-4-1-5-11-21)20-26(22-12-6-2-7-13-22)30(27)24-16-18-29-19-17-24/h1-20H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OLOKDNHFEFMPSU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 400.157563266 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H20N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 400.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=CC(=C(N2C3=CC=NC=C3)C(=O)C4=CC=CC=C4)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=CC(=C(N2C3=CC=NC=C3)C(=O)C4=CC=CC=C4)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 34.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 400.157563266 31 0 0 0 0 0 0 0 1 -1