56588184 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 8 8 9 9 9 10 10 10 11 11 11 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 7 15 12 13 36 12 37 38 7 9 10 11 7 8 12 13 14 27 28 29 30 31 32 33 34 35 15 16 17 18 19 39 20 40 22 23 21 41 21 42 43 24 44 25 45 26 46 26 47 48 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 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 8.1654 4.2294 5.6974 7.2852 8.7006 7.0064 7.9575 6.1974 9.4438 9.3698 8.0315 6.6974 5.3884 6.1974 4.4374 5.3314 7.0634 3.6942 5.3314 7.0634 6.1974 3.9021 2.7431 3.159 2 2.2079 9.8586 9.9045 9.0289 8.909 9.7846 9.8305 8.4923 7.6166 7.5708 5.333 7.033 7.9018 4.7945 7.6004 4.7945 7.6004 6.1974 4.4918 2.6142 3.2879 1.4103 1.7472 -0.6565 -0.6565 1.5817 2.3907 0.9908 0.6307 0.3216 0.0429 1.6599 0.2476 1.7339 1.5817 0.6307 -0.9571 0.3216 -1.4571 -1.4571 0.9908 -2.4571 -2.4571 -2.9571 1.9689 0.6818 2.638 1.3509 2.329 1.1992 2.0748 2.1206 -0.1672 -0.2131 0.6625 2.1488 2.1947 1.319 2.0833 2.9571 2.3259 -1.1471 -1.1471 -2.7671 -2.7671 -3.5771 2.1605 0.0753 3.2445 1.1593 2.7439 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 8 14 14 16 17 18 18 19 20 22 23 24 25 12 13 8 12 13 16 17 19 20 22 23 21 21 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 513 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300000000000000000000000000000016000000030600000000000000001D000001E00100000000E0C819E0033B092C99000A803A6726400828029A70020089921A044D888207AC095B1842188608002C8C9E71C8BC0AF80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-amino-5-benzoyl-4-phenyl-1H-pyrrol-3-yl)-2,2-dimethyl-propan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-amino-5-benzoyl-4-phenyl-1H-pyrrol-3-yl)-2,2-dimethyl-1-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-amino-5-benzoyl-4-phenyl-1<I>H</I>-pyrrol-3-yl)-2,2-dimethylpropan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-amino-5-benzoyl-4-phenyl-1H-pyrrol-3-yl)-2,2-dimethylpropan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-azanyl-4-phenyl-5-(phenylcarbonyl)-1H-pyrrol-3-yl]-2,2-dimethyl-propan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-amino-5-benzoyl-4-phenyl-1H-pyrrol-3-yl)-2,2-dimethyl-propan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H22N2O2/c1-22(2,3)20(26)17-16(14-10-6-4-7-11-14)18(24-21(17)23)19(25)15-12-8-5-9-13-15/h4-13,24H,23H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JTAHPNRWPXXNIO-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 2021.05.07 346.168127949 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)C(=O)C1=C(NC(=C1C2=CC=CC=C2)C(=O)C3=CC=CC=C3)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)C(=O)C1=C(NC(=C1C2=CC=CC=C2)C(=O)C3=CC=CC=C3)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.168127949 26 0 0 0 0 0 0 0 1 -1