59110234 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 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 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 7 7 8 8 9 10 10 10 11 11 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 20 20 21 21 22 22 23 23 25 26 26 26 27 27 28 28 29 29 29 30 30 31 31 32 13 26 15 24 6 8 14 24 56 57 7 10 9 11 9 13 15 12 33 34 18 35 36 16 20 17 19 37 24 21 22 19 38 39 40 41 42 23 43 27 28 25 44 25 45 46 29 47 48 30 49 31 50 51 52 53 32 54 32 55 58 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 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 3.5 7.1014 4.9662 4.866 6.661 5.8122 6.3958 4.866 5.8122 6.1229 7.3958 7.1014 4 4 6.1229 7.4121 3.134 7.8958 3.134 7.7693 6.7442 8.3906 8.7478 5.9167 9.0584 2.5 7.0549 5.7657 2 6.387 5.0979 5.4086 5.5091 6.1023 7.2882 7.9785 4 2.597 8.4328 8.2058 7.3589 2.597 7.5766 8.5832 9.1618 9.6651 1.9174 2.6077 7.6616 5.5731 2.5369 1.69 1.4631 6.5797 4.4912 6.5331 7.2503 4.9945 2.5375 2.6329 3.7158 0.1714 4.073 -0.1333 0.6714 1.1714 1.4762 -1.0838 0.6714 -1.29 1.6714 -0.3286 2.4267 -2.2406 1.1714 1.5374 0.1714 -0.5458 -2.9849 -2.4468 -0.752 3.4052 -1.7025 2.5375 -3.9354 -2.7786 3.4035 -4.6797 -3.523 -4.4735 -1.1712 -1.7035 0.0608 0.4594 -0.9486 1.4814 1.2274 2.0744 1.8474 -0.1386 0.0436 -3.0361 -0.2905 -1.8303 2.3254 1.9269 -4.0632 -2.1893 3.7135 3.9404 3.0935 -5.269 -3.3951 4.6797 3.8804 -4.9349 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 6 7 8 8 12 12 13 14 16 17 20 21 21 22 23 27 28 30 31 6 8 14 7 9 9 13 16 20 17 19 22 19 23 27 28 25 25 30 31 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 647 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000001600000003C608000000000005801F400001E00100000000C0CE19E063EC6B34C1C00A803B577540482882035622008D821BF6CD80E26FAC4B59B8739A8E4C011D8E947BEDDE3DE80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[8-ethoxy-2-ethyl-3-[(2-phenylphenyl)methyl]indolizin-1-yl]-2-oxo-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[8-ethoxy-2-ethyl-3-[(2-phenylphenyl)methyl]-1-indolizinyl]-2-oxoacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[8-ethoxy-2-ethyl-3-[(2-phenylphenyl)methyl]indolizin-1-yl]-2-oxoacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[8-ethoxy-2-ethyl-3-[(2-phenylphenyl)methyl]indolizin-1-yl]-2-oxoacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[8-ethoxy-2-ethyl-3-[(2-phenylphenyl)methyl]indolizin-1-yl]-2-oxidanylidene-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[8-ethoxy-2-ethyl-3-(2-phenylbenzyl)indolizin-1-yl]-2-keto-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H26N2O3/c1-3-20-22(17-19-13-8-9-14-21(19)18-11-6-5-7-12-18)29-16-10-15-23(32-4-2)25(29)24(20)26(30)27(28)31/h5-16H,3-4,17H2,1-2H3,(H2,28,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JTGSZLQDNDPQCH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.19434270 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H26N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(N2C=CC=C(C2=C1C(=O)C(=O)N)OCC)CC3=CC=CC=C3C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(N2C=CC=C(C2=C1C(=O)C(=O)N)OCC)CC3=CC=CC=C3C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 73.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.19434270 32 0 0 0 0 0 0 0 1 -1