60517299 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 8 8 8 7 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 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 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 18 18 18 19 19 21 21 22 22 23 24 24 24 25 25 25 27 27 28 28 29 29 30 31 31 32 33 33 33 20 26 30 33 11 12 16 15 17 45 20 24 25 26 27 58 9 10 13 34 11 35 36 12 37 38 39 40 41 42 14 15 17 19 18 20 43 44 21 46 47 48 22 49 23 50 23 51 52 26 53 54 55 56 57 28 29 30 59 31 60 32 32 61 62 63 64 65 2 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 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 7.5673 7.8314 12.0561 5.6103 4.6783 7.2101 9.4778 4.9889 4.3211 5.9674 4.6318 6.2781 4.6783 3.732 5.2619 5.9209 3.732 6.2619 2.866 6.8994 2.866 2 2 8.1886 6.5422 8.4993 9.7884 10.7669 9.1206 11.0776 9.4312 10.4097 12.3668 5.403 3.7742 3.9385 5.988 6.5812 4.6112 4.0179 6.825 6.6607 5.9004 5.3071 4.8709 6.2619 6.8819 6.2619 2.866 2.866 1.4631 1.4631 8.2092 8.8024 7.0037 6.1282 6.0808 9.8918 11.181 8.5139 9.0172 10.6024 12.9561 12.5594 11.7774 -0.4295 3.1664 4.9418 -0.8419 -5.303 1.2653 2.6283 -2.743 -1.9987 -2.5368 -1.0482 -1.5862 -3.6935 -3.9982 -4.4982 0.1086 -4.9982 -4.4982 -3.4982 0.3148 -5.4982 -3.9982 -4.9982 1.4715 2.0096 2.4221 3.5788 3.785 4.3231 4.7355 5.2736 5.4798 5.8923 -3.2044 -1.7066 -2.4866 -3.1564 -2.6241 -0.4285 -0.9608 -1.8782 -1.0983 0.7282 0.1959 -5.8923 -5.1182 -4.4982 -3.8782 -2.8782 -6.1182 -3.6882 -5.3082 0.8519 1.3842 2.4237 2.4711 1.5956 2.1668 3.3236 4.1952 5.7351 6.0692 5.6997 6.4816 6.0849 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 13 13 14 14 17 19 21 22 27 27 28 29 30 31 15 17 14 15 17 19 21 22 23 23 28 29 30 31 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 666 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000000000000000000000000000001600000003C608000000000005801F400001E00100000000D0CC19E0632C6F3C99400A80325725400828820212220089920BE6C980C66E2C4B1BB94302866D619C8E80790D0C30E80000002000200000000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(3-methoxyanilino)-2-oxo-ethyl]-N-methyl-2-[4-(2-methyl-1H-indol-3-yl)-1-piperidyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-2-[4-(2-methyl-1H-indol-3-yl)-1-piperidinyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(3-methoxyanilino)-2-oxoethyl]-<I>N</I>-methyl-2-[4-(2-methyl-1<I>H</I>-indol-3-yl)piperidin-1-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[(3-methoxyphenyl)amino]-2-oxidanylidene-ethyl]-N-methyl-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-keto-2-(m-anisidino)ethyl]-N-methyl-2-[4-(2-methyl-1H-indol-3-yl)piperidino]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H32N4O3/c1-18-26(22-9-4-5-10-23(22)27-18)19-11-13-30(14-12-19)17-25(32)29(2)16-24(31)28-20-7-6-8-21(15-20)33-3/h4-10,15,19,27H,11-14,16-17H2,1-3H3,(H,28,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ORRBWWYDWWMLHK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.24744090 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H32N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=CC=CC=C2N1)C3CCN(CC3)CC(=O)N(C)CC(=O)NC4=CC(=CC=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=CC=CC=C2N1)C3CCN(CC3)CC(=O)N(C)CC(=O)NC4=CC(=CC=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 77.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.24744090 33 0 0 0 0 0 0 0 1 -1