18771283 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 8 8 7 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 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 10 10 10 10 11 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 24 25 25 25 11 25 9 4 6 13 5 9 7 8 7 11 26 20 27 28 12 14 15 29 30 19 17 18 23 33 16 31 32 21 22 24 34 35 21 36 22 37 23 38 41 42 43 39 40 44 45 46 47 48 49 50 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 2.866 4.3211 3.732 4.6783 5.2619 3.732 4.6783 6.2619 4.9889 8.903 2.866 5.9674 2.866 9.2136 7.9244 10.1921 6.2781 6.6353 2 6.7619 7.2566 7.6138 2 10.5028 2 4.8709 6.1542 6.8445 9.5168 8.9235 8.5998 9.193 2.866 10.8059 10.2127 5.864 6.4427 1.4631 7.4492 8.0279 7.2988 7.0719 6.2249 1.4631 9.9135 10.6954 11.0921 2.31 1.4631 1.69 3.0937 -1.4059 0.5937 0.289 1.0937 1.5937 1.8984 1.0937 -0.6616 -1.4864 2.0937 -0.8678 0.0937 -2.437 -1.2802 -2.6432 -1.8183 -0.1235 1.5937 1.9597 -2.0245 -0.3297 0.5937 -3.5937 3.5937 2.4878 0.4831 0.8816 -1.3991 -0.8668 -2.5243 -3.0566 -0.5263 -2.5558 -2.0235 -2.2798 0.4658 1.9037 -2.6138 0.1318 1.6497 2.4966 2.2697 0.2837 -3.7863 -4.183 -3.4011 4.1306 3.9037 3.0568 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 4 5 6 6 11 12 12 13 15 15 17 18 19 4 6 13 5 7 7 11 19 17 18 23 21 22 21 22 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 430 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A30000000000000000000000000000001600000003C400000000000005801F000001E00000000000C0CC19E063EC6B30C1C00A803B477440482882037622008D821BF6CD80E26F2C4B5BB85312864C011D8E987B8D9E39E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-butylphenyl)-(2-ethyl-8-methoxy-indolizin-3-yl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-butylphenyl)-(2-ethyl-8-methoxy-3-indolizinyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-butylphenyl)-(2-ethyl-8-methoxyindolizin-3-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-butylphenyl)-(2-ethyl-8-methoxyindolizin-3-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-butylphenyl)-(2-ethyl-8-methoxy-indolizin-3-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-butylphenyl)-(2-ethyl-8-methoxy-indolizin-3-yl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H25NO2/c1-4-6-8-16-10-12-18(13-11-16)22(24)21-17(5-2)15-19-20(25-3)9-7-14-23(19)21/h7,9-15H,4-6,8H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DYKFFBATGMNUMC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 335.188529040 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H25NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 335.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=CC=C(C=C1)C(=O)C2=C(C=C3N2C=CC=C3OC)CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=CC=C(C=C1)C(=O)C2=C(C=C3N2C=CC=C3OC)CC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 30.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 335.188529040 25 0 0 0 0 0 0 0 1 -1