19754318 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 78 79 17 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 2 3 4 4 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 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 27 28 28 29 30 30 31 32 32 33 33 34 34 35 35 36 37 37 38 38 40 79 16 24 23 39 78 39 8 9 10 19 21 27 11 41 42 12 43 44 13 45 46 14 47 48 15 49 50 16 51 52 17 53 54 18 55 56 57 58 59 60 61 62 63 64 20 23 22 26 22 28 65 25 29 32 29 33 34 35 31 66 30 67 68 31 39 69 36 70 36 71 37 72 38 73 74 40 75 40 76 77 1 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 78 79 6.6889 7.1921 11.4633 6.6298 5.7638 3.8994 9.2279 3.2315 3.5887 4.8779 2.253 2.6102 5.5457 1.5852 2.2995 6.5242 0.6067 1.321 10.1741 10.7577 9.2279 10.1741 10.4848 8.1706 9.8169 11.7577 8.3619 8.3619 8.8384 7.4958 7.4958 8.4812 10.1276 12.2577 12.2577 9.4598 13.2577 13.2577 6.6298 13.7577 3.0003 3.7579 4.2025 3.6093 4.6466 5.4042 2.4843 1.7267 1.9964 2.5896 5.777 5.0194 1.3539 2.1115 2.9134 2.3201 6.293 7.0506 0.7345 0 0.4788 1.4489 0.7144 1.1932 10.3667 8.3619 8.3619 8.6458 6.9589 8.0672 10.7343 11.9477 11.9477 9.6524 13.5677 13.5677 14.3777 6.0929 7.6889 0 5.4324 6.3023 10.2638 8.7638 4.3562 7.7638 3.6119 5.3068 4.15 3.8182 5.513 4.8943 3.0739 6.4635 4.6881 3.2801 6.6697 7.4591 8.2638 8.7638 9.0686 6.5086 5.2262 5.7643 8.2638 7.2638 9.2638 5.9705 8.7638 7.7638 4.2757 4.8137 9.1298 7.3978 4.0694 9.1298 7.3978 9.2638 8.2638 3.0367 3.2843 5.3941 5.9264 3.5748 3.8224 4.3934 4.1458 5.4256 4.8933 5.4696 5.222 2.4986 2.7462 6.5508 7.0832 4.1128 4.3605 3.8867 3.4079 2.6734 7.2764 6.7976 6.063 9.6579 6.6438 9.8838 6.5598 7.4538 3.8142 4.6859 9.6668 6.8608 3.4801 9.6668 6.8608 8.2638 10.5738 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 19 20 21 21 24 24 25 25 26 26 27 28 30 32 33 34 35 37 38 19 21 27 20 22 22 28 29 32 29 33 34 35 31 30 31 36 36 37 38 40 40 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 746 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 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38000400000000000000000000000001600000003C608000000000005801F400001E00000800000C0CE19E063ECEB30C1E00A803B4F74C0082882037222008D821BE6CD80C26F2C4B5BB867928E6C011C8F987BED9F39E80000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-[3-(dibutylamino)propoxy]benzoyl]-2-phenyl-indolizine-7-carboxylic acid;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[3-[3-(dibutylamino)propoxy]phenyl]-oxomethyl]-2-phenyl-7-indolizinecarboxylic acid;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-carboxylic acid;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-carboxylic acid;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-[3-(dibutylamino)propoxy]phenyl]carbonyl-2-phenyl-indolizine-7-carboxylic acid;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-[3-(dibutylamino)propoxy]benzoyl]-2-phenyl-indolizine-7-carboxylic acid;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H38N2O4.ClH/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);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IHSUCMGPSNKIHA-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 562.2598354 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H39ClN2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 563.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCN(CCCC)CCCOC1=CC=CC(=C1)C(=O)C2=C(C=C3N2C=CC(=C3)C(=O)O)C4=CC=CC=C4.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCN(CCCC)CCCOC1=CC=CC(=C1)C(=O)C2=C(C=C3N2C=CC(=C3)C(=O)O)C4=CC=CC=C4.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 71.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 562.2598354 40 0 0 0 0 0 0 0 2 -1