57110014 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 62 63 64 65 66 67 68 69 70 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 23 23 24 24 25 25 25 26 27 28 28 29 29 30 30 30 31 31 32 5 14 22 5 6 7 17 19 28 10 33 8 34 35 9 36 37 11 38 39 12 40 41 13 42 43 15 44 45 16 46 47 48 49 50 23 24 51 52 53 54 55 56 18 22 21 25 21 29 22 26 27 57 26 58 27 59 30 60 61 62 63 31 64 32 65 66 67 68 32 69 70 1 1 2 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 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 5 1 3 10 33 3 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 62 63 64 65 66 67 68 69 70 8.903 4.3211 10.1921 3.732 9.2136 10.5028 10.86 11.4813 11.8385 8.5458 11.792 12.5063 8.8564 7.9244 12.7705 13.4848 4.6783 5.2619 3.732 5.9674 4.6783 4.9889 7.2566 7.6138 6.2619 6.2781 6.6353 2.866 2.866 6.7619 2 2 8.607 9.889 10.4822 11.0912 10.3336 12.0951 11.5019 11.6072 12.3648 8.1632 7.9988 11.1781 11.7714 12.7376 11.98 8.2671 9.049 9.4458 12.6426 13.3771 12.8983 13.357 14.0915 13.6127 4.8709 7.4492 8.0279 6.1542 6.8445 5.864 6.4427 2.866 2.866 7.2988 7.0719 6.2249 1.4631 1.4631 -0.055 0.0256 -1.2117 2.0252 -1.0055 -2.1622 -0.4674 -2.3684 -0.6736 -1.7498 -3.319 0.0707 -2.7003 0.1513 -3.5252 -0.1355 1.7204 2.5252 3.0252 0.5637 3.3299 0.7699 -0.593 1.1018 2.5252 -0.3868 1.308 1.5252 3.5252 3.3912 2.0252 3.0252 -0.8776 -2.2496 -2.7819 0.1079 -0.1398 -2.2811 -1.7488 -1.2489 -1.0012 -1.2619 -2.0418 -3.4063 -3.9386 0.6459 0.3983 -2.8929 -3.2896 -2.5077 -4.1318 -3.653 -2.9185 -0.7422 -0.2634 0.4711 3.9192 -1.1824 1.5632 1.9146 2.3131 -0.8483 1.8973 0.9052 4.1452 3.0812 3.9281 3.7012 1.7152 3.3352 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 5 14 14 17 18 19 19 20 20 23 24 28 29 31 17 19 28 10 23 24 18 21 21 29 26 27 26 27 31 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 538 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B30000000000000000000000000000001600000003C400000000000005801F000001E00000000000C0CE19E063EC6B30C1C00A803B477440082882037222008D821BE6CD80C26F2C4B5BB8E3928E4C011C8E98798CDE0DE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[1-(dibutylamino)propoxy]phenyl]-(2-ethylindolizin-3-yl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[1-(dibutylamino)propoxy]phenyl]-(2-ethyl-3-indolizinyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[1-(dibutylamino)propoxy]phenyl]-(2-ethylindolizin-3-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[1-(dibutylamino)propoxy]phenyl]-(2-ethylindolizin-3-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[1-(dibutylamino)propoxy]phenyl]-(2-ethylindolizin-3-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[1-(dibutylamino)propoxy]phenyl]-(2-ethylindolizin-3-yl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H38N2O2/c1-5-9-18-29(19-10-6-2)26(8-4)32-25-16-14-23(15-17-25)28(31)27-22(7-3)21-24-13-11-12-20-30(24)27/h11-17,20-21,26H,5-10,18-19H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OAFVSSSJPRYNFC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 8.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.293328459 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H38N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCN(CCCC)C(CC)OC1=CC=C(C=C1)C(=O)C2=C(C=C3N2C=CC=C3)CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCN(CCCC)C(CC)OC1=CC=C(C=C1)C(=O)C2=C(C=C3N2C=CC=C3)CC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 34 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.293328459 32 1 0 1 0 0 0 0 1 -1