68825938 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 8 8 8 7 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 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 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 15 16 16 17 17 18 18 19 20 20 21 21 23 23 24 24 25 25 26 26 27 27 27 28 28 28 29 30 31 31 32 32 33 17 24 14 22 7 9 12 16 27 28 22 23 47 8 14 10 11 10 13 34 20 21 18 35 19 36 22 16 17 37 38 39 40 41 42 19 43 44 25 45 26 46 29 31 29 32 30 54 30 55 48 49 50 51 52 53 56 57 33 58 33 59 60 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 2 1 1 1 1 1 1 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 52 53 54 55 56 57 58 59 60 5.9605 10.5889 7.9641 8.3535 2.6678 9.2532 9.2998 9.8834 8.3535 9.2998 10.8834 7.4875 7.4875 9.6104 4.3142 3.6464 5.2927 6.6215 6.6215 11.3834 11.3834 8.9426 8.5854 6.939 12.3834 12.3834 2 2.3572 7.6069 12.8834 8.8961 7.2497 8.2282 9.4924 7.4875 7.4875 4.5454 3.7878 3.4151 4.1727 5.0614 5.8191 6.0846 6.0846 11.0734 11.0734 9.8599 1.5385 1.5859 2.4615 2.9465 2.1646 1.7679 12.6934 12.6934 7.4143 13.5034 9.5027 6.8356 8.4208 -1.8529 0.7119 0.38 2.1734 -2.929 -0.7767 1.8686 2.6734 3.1734 3.4781 2.6734 1.6734 3.6734 0.9181 -2.391 -3.1353 -2.5972 2.1734 3.1734 3.5394 1.8073 0.1738 -1.521 -2.0591 3.5394 1.8073 -3.6734 -1.9785 -1.3148 2.6734 -2.4715 -3.0096 -3.2158 4.0674 1.0534 4.2934 -1.8157 -2.0633 -3.7105 -3.4629 -3.1724 -2.9248 1.8634 3.4834 4.0763 1.2704 -0.9046 -3.2593 -4.1348 -4.0874 -1.7859 -1.3892 -2.1711 4.0763 1.2704 -0.7255 2.6734 -2.5994 -3.4711 -3.8052 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 7 8 9 9 11 11 12 13 18 20 21 23 23 24 24 25 26 31 32 7 9 12 8 10 10 13 20 21 18 19 19 25 26 29 31 29 32 30 30 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 649 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000001600000003C608000000000005801F400001E00100000000C0CE19E063EC6B3CC1C00A803B577540082882037222008D821BE6CD80C26FAC4F5BB863928E6D419C8E90798D9C39E80000002000000000000000400000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[3-(dimethylamino)propoxy]phenyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[3-(dimethylamino)propoxy]phenyl]-2-oxo-2-(2-phenyl-3-indolizinyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[3-[3-(dimethylamino)propoxy]phenyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[3-(dimethylamino)propoxy]phenyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[3-(dimethylamino)propoxy]phenyl]-2-oxidanylidene-2-(2-phenylindolizin-3-yl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[3-(dimethylamino)propoxy]phenyl]-2-keto-2-(2-phenylindolizin-3-yl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H27N3O3/c1-29(2)15-9-17-33-23-14-8-12-21(18-23)28-27(32)26(31)25-24(20-10-4-3-5-11-20)19-22-13-6-7-16-30(22)25/h3-8,10-14,16,18-19H,9,15,17H2,1-2H3,(H,28,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WMRFFOWNLZUIDQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.20524173 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H27N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCCOC1=CC=CC(=C1)NC(=O)C(=O)C2=C(C=C3N2C=CC=C3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCCOC1=CC=CC(=C1)NC(=O)C(=O)C2=C(C=C3N2C=CC=C3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.20524173 33 0 0 0 0 0 0 0 1 -1