19754319 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 71 72 73 74 75 76 77 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 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 4 5 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 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 31 31 32 32 33 33 34 34 35 36 36 37 37 39 15 23 22 38 77 38 7 8 9 18 20 26 10 40 41 11 42 43 12 44 45 13 46 47 14 48 49 15 50 51 16 52 53 17 54 55 56 57 58 59 60 61 62 63 19 22 21 25 21 27 64 24 28 31 28 32 33 34 30 65 29 66 67 30 38 68 35 69 35 70 36 71 37 72 73 39 74 39 75 76 1 1 2 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 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 8.5854 12.8566 8.0231 7.1571 5.2927 10.6212 4.6249 4.982 6.2712 3.6464 4.0035 6.939 2.9785 3.6929 7.9176 2 2.7144 11.5674 12.151 10.6212 11.5674 11.8781 9.5639 11.2103 13.151 9.7552 9.7552 10.2317 8.8892 8.8892 9.8746 11.5209 13.651 13.651 10.8531 14.651 14.651 8.0231 15.151 4.3936 5.1512 5.5959 5.0026 6.0399 6.7976 3.8776 3.12 3.3897 3.983 7.1703 6.4127 2.7472 3.5049 4.3067 3.7134 7.6863 8.4439 2.1279 1.3933 1.8721 2.8422 2.1077 2.5865 11.76 9.7552 9.7552 10.0391 8.3522 9.4605 12.1276 13.341 13.341 11.0457 14.961 14.961 15.771 7.4862 -1.3914 -0.5215 3.44 1.94 -2.4676 0.94 -3.2119 -1.5171 -2.6738 -3.0057 -1.3109 -1.9295 -3.75 -0.3603 -2.1357 -3.5438 -0.1541 0.6353 1.44 1.94 2.2447 -0.3153 -1.5976 -1.0596 1.44 0.44 2.44 -0.8534 1.94 0.94 -2.5482 -2.0101 0.574 2.306 -2.7544 0.574 2.306 2.44 1.44 -3.7872 -3.5395 -1.4297 -0.8974 -3.2491 -3.0015 -2.4304 -2.678 -1.3982 -1.9305 -1.3543 -1.6019 -4.3252 -4.0776 -0.273 0.2593 -2.711 -2.4634 -2.9371 -3.4159 -4.1504 0.4526 -0.0263 -0.7608 2.834 -0.18 3.06 -0.264 0.63 -3.0096 -2.138 0.037 2.843 -3.3437 0.037 2.843 1.44 3.75 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 18 19 20 20 23 23 24 24 25 25 26 27 29 31 32 33 34 36 37 18 20 26 19 21 21 27 28 31 28 32 33 34 30 29 30 35 35 36 37 39 39 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 746 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F38000000000000000000000000000001600000003C608000000000005801F400001E00000800000C0CE19E063ECEB30C1E00A803B4F74C0082882037222008D821BE6CD80C26F2C4B5BB867928E6C011C8F987BED9F39E80000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3-[3-(dibutylamino)propoxy]benzoyl]-2-phenyl-indolizine-7-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[3-[3-(dibutylamino)propoxy]phenyl]-oxomethyl]-2-phenyl-7-indolizinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3-[3-(dibutylamino)propoxy]phenyl]carbonyl-2-phenyl-indolizine-7-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3-[3-(dibutylamino)propoxy]benzoyl]-2-phenyl-indolizine-7-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C33H38N2O4/c1-3-5-17-34(18-6-4-2)19-11-21-39-29-15-10-14-26(23-29)32(36)31-30(25-12-8-7-9-13-25)24-28-22-27(33(37)38)16-20-35(28)31/h7-10,12-16,20,22-24H,3-6,11,17-19,21H2,1-2H3,(H,37,38) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LTTPSJKDUCSACF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 526.28315770 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C33H38N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 526.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCN(CCCC)CCCOC1=CC=CC(=C1)C(=O)C2=C(C=C3N2C=CC(=C3)C(=O)O)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCN(CCCC)CCCOC1=CC=CC(=C1)C(=O)C2=C(C=C3N2C=CC(=C3)C(=O)O)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 71.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 526.28315770 39 0 0 0 0 0 0 0 1 -1