66761413 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 17 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 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 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 16 17 17 18 18 19 19 19 20 20 22 23 23 24 24 25 25 25 27 27 28 28 29 29 30 21 26 7 8 11 15 21 49 19 23 26 15 16 31 9 32 33 10 34 35 12 36 37 14 17 13 38 39 14 40 41 18 42 43 44 45 46 20 47 22 48 21 50 51 22 52 53 24 27 25 28 26 54 55 29 56 30 57 30 58 1 2 2 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 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 7 4 15 16 31 3 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 13.1503 8.2887 9.5123 4.6838 7.064 9.7029 5.3909 5.0665 4.6838 3.7599 3.7599 2.8361 2.4534 2.8361 6.3568 5.1321 3.9118 2 8.737 3.0903 8.0299 2.128 10.4749 11.3126 11.0512 10.0584 10.529 12.2044 11.4208 12.2585 4.792 5.5584 5.5584 5.2985 4.7647 4.1374 3.3825 2.7551 2.2214 1.9615 1.9615 6.8647 6.0948 4.5332 4.9716 5.731 4.4873 1.43 6.9035 8.2291 8.999 3.1736 1.6347 11.6632 11.0168 10.0096 12.7238 11.4543 -2.7326 0.6652 1.0171 0.5958 -0.5596 -0.749 -0.1113 1.5197 2.4436 2.8263 0.2132 2.4436 1.5197 0.5958 0.1475 -1.0772 -0.8174 -0.0255 -1.0078 -1.4578 -0.3007 -1.0592 -1.3753 -0.8292 0.1299 0.1793 -2.3738 -1.2816 -2.8263 -2.2802 -0.2717 1.1423 1.8972 2.5245 3.0583 3.3182 3.3182 3.0583 2.5245 1.8972 1.1423 0.5032 0.7095 -0.9167 -1.6761 -1.2377 -1.048 0.2184 -1.1584 -1.3635 -1.5698 -2.0722 -1.4347 0.2292 0.7489 -2.7124 -0.9431 -3.4454 3 8 8 8 8 8 8 8 8 8 8 8 8 7 11 11 14 17 18 20 23 23 24 27 28 29 16 14 17 18 20 22 22 24 27 28 29 30 30 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 615 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000040000000000000000000000000160000000306000000000160058014000001E02100000000C2AC1982432C083C00000880225525000820000210700088881886688086032C197B1942008609600C8C8071C88C08E00004020000200000000804000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(5-chloro-2-oxo-indolin-1-yl)-N-[2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)propyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(5-chloro-2-oxo-3H-indol-1-yl)-N-[2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)propyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(5-chloro-2-oxo-3<I>H</I>-indol-1-yl)-<I>N</I>-[2-(3,4,5,6-tetrahydro-2<I>H</I>-1-benzazocin-1-yl)propyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(5-chloro-2-oxo-3H-indol-1-yl)-N-[2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)propyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(5-chloranyl-2-oxidanylidene-3H-indol-1-yl)-N-[2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)propyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(5-chloro-2-keto-indolin-1-yl)-N-[2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)propyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H28ClN3O2/c1-17(27-12-6-2-3-7-18-8-4-5-9-21(18)27)15-26-23(29)16-28-22-11-10-20(25)13-19(22)14-24(28)30/h4-5,8-11,13,17H,2-3,6-7,12,14-16H2,1H3,(H,26,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FJBYKKCZDPOKHR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.1870048 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H28ClN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CNC(=O)CN1C(=O)CC2=C1C=CC(=C2)Cl)N3CCCCCC4=CC=CC=C43 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CNC(=O)CN1C(=O)CC2=C1C=CC(=C2)Cl)N3CCCCCC4=CC=CC=C43 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 52.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.1870048 30 1 0 1 0 0 0 0 1 -1