56496752 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 16 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 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 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 16 17 17 17 18 19 19 20 20 21 22 22 22 23 23 24 25 25 26 26 26 27 28 28 29 3 4 5 20 14 12 13 15 16 22 14 19 43 27 29 10 11 14 30 12 31 32 13 33 34 35 36 37 38 18 21 17 39 40 18 41 42 23 21 24 25 27 44 26 45 46 24 47 48 28 52 49 50 51 53 29 54 55 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 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 51 52 53 54 55 4.5981 8.0622 4.0981 5.0981 5.4641 12.4725 8.9282 2.866 7.1962 6.3301 7.1962 5.4641 6.3301 8.0622 11.5263 13.0561 12.4725 11.5263 9.7942 3.732 10.6603 12.7832 10.6603 9.7942 2.866 13.7617 3.732 2 2 7.7331 6.7287 5.9316 7.4082 7.8067 5.252 4.8535 5.9316 6.7287 13.517 13.517 13.0099 12.2215 8.9282 10.6603 12.1693 12.7626 10.6603 9.2573 13.6338 14.3683 13.8895 2.866 4.269 1.4631 1.4631 -0.75 2.25 0.116 -1.616 -0.25 0.9453 0.75 -2.75 0.75 1.25 -0.25 0.75 -0.75 1.25 1.25 1.75 2.5547 2.25 1.25 -1.25 0.75 -0.0053 2.75 2.25 -0.75 -0.2115 -2.25 -1.25 -2.25 0.44 1.725 1.725 -0.8326 -0.1423 1.3326 0.6423 -1.225 -1.225 1.3353 2.1647 2.864 3.1216 0.13 0.13 -0.0926 -0.6249 3.37 2.56 -0.8181 -0.3393 0.3952 -0.13 -2.56 -0.94 -2.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 18 19 19 20 20 23 25 28 27 29 18 21 23 21 24 25 27 24 28 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 672 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371E07BB0004000000000000000000000000001600000003C588000000000005801C000001E04104000000D08C1DA043EC193C81002A80235775470C2803031022008D83D3864980820F2C0D1D1842008609400C8C8071480800E08000000040200001000000008040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1-ethylindolin-6-yl)-1-(3-pyridylsulfonyl)piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1-ethyl-2,3-dihydroindol-6-yl)-1-(3-pyridinylsulfonyl)-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(1-ethyl-2,3-dihydroindol-6-yl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1-ethyl-2,3-dihydroindol-6-yl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1-ethyl-2,3-dihydroindol-6-yl)-1-pyridin-3-ylsulfonyl-piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1-ethylindolin-6-yl)-1-(3-pyridylsulfonyl)isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H26N4O3S/c1-2-24-11-7-16-5-6-18(14-20(16)24)23-21(26)17-8-12-25(13-9-17)29(27,28)19-4-3-10-22-15-19/h3-6,10,14-15,17H,2,7-9,11-13H2,1H3,(H,23,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CHPVFNGDINMSSO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.17256188 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H26N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCC2=C1C=C(C=C2)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CN=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCC2=C1C=C(C=C2)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CN=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.17256188 29 0 0 0 0 0 0 0 1 -1