9940214 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 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 17 16 8 8 8 8 8 8 8 8 7 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 4 4 5 6 6 7 8 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 26 26 27 27 27 28 28 28 29 29 29 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 37 38 38 38 39 39 40 40 40 41 41 42 42 43 44 45 45 46 46 47 47 48 49 49 50 9 10 15 48 24 25 69 25 30 35 30 44 17 19 24 26 28 65 14 33 37 44 88 97 98 17 18 20 51 21 52 19 53 54 25 55 22 56 57 23 58 59 23 60 61 62 63 26 27 64 66 67 68 29 30 70 31 71 72 32 73 74 75 76 77 34 38 78 36 79 80 40 81 82 37 39 41 83 84 85 42 86 89 90 91 43 87 43 92 93 45 46 47 48 94 49 95 50 50 96 1 2 2 1 1 2 1 1 2 1 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 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 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 16 17 20 18 51 2 1 17 11 21 16 52 2 1 19 11 18 25 55 1 1 26 12 27 24 64 2 1 28 12 29 30 70 1 1 33 13 34 38 78 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 14.3947 12.4377 5.2351 6.0295 6.0295 2.8744 4.5207 13.8199 11.6934 13.182 3.9459 3.8994 11.8629 12.1736 11.7699 2.9997 2.9997 3.9459 4.5295 2.1336 2.1336 1.2676 1.2676 4.2566 5.5295 3.5887 2.6102 3.2315 2.253 3.5422 1.5852 0.6067 12.4465 11.8629 3.185 10.9167 10.9167 13.4465 10.0507 2.5172 10.0507 9.1846 9.1846 13.1521 13.4628 12.7949 14.4413 13.1056 14.7519 14.0841 3.0896 3.0896 4.4833 3.6949 4.8112 2.5322 1.7351 1.7351 2.5322 1.0556 0.657 0.657 1.0556 3.1747 4.506 2.7381 2.0035 2.4824 6.6495 3.0389 2.4843 1.7267 1.3539 2.1115 0.7345 0 0.4788 12.7282 12.4003 11.6119 3.5676 3.7319 13.4465 14.0665 13.4465 10.0507 10.0507 11.7595 2.0557 2.1031 2.9786 8.6477 8.6477 12.1882 14.8553 15.3586 11.9625 11.1632 1.529 1.9415 6.084 8.9115 7.1795 2.1563 2.6944 6.0754 2.6093 1.2736 7.2408 4.5954 6.4878 5.5373 1.1972 8.5455 7.5455 8.8502 8.0455 9.0455 7.0455 8.5455 7.5455 6.2902 8.0455 5.5459 5.7522 3.8511 4.0573 2.9006 3.313 3.5192 7.2926 8.0973 1.2058 7.7926 6.7926 7.2926 8.2926 0.4615 6.2926 7.7926 6.7926 5.3311 4.3806 3.6363 4.1744 2.6858 3.2239 2.4796 9.3907 6.7003 9.1594 9.4171 7.4932 9.5204 9.5204 6.5705 6.5705 9.1281 8.4378 7.6532 6.9629 5.0845 4.4676 6.3588 5.88 5.1455 8.9115 4.4404 4.6326 4.385 2.7378 2.9854 4.1259 3.6471 2.9126 6.7403 8.4065 8.6642 0.7179 1.4978 6.6726 7.2926 7.9126 8.9126 5.6726 5.0759 0.8755 0 0.0474 8.1026 6.4826 3.7642 4.6358 3.096 0.6078 1.325 6 6 5 5 6 3 8 8 8 8 8 8 8 8 8 8 8 8 16 17 19 26 28 33 36 36 37 39 41 42 45 45 46 47 48 49 51 52 25 12 12 38 37 39 41 42 43 43 46 47 48 49 50 50 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1100 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBC00440000000000000000000000000162C000003060C0000000000058014000001E06184800000D2AE1D82632C983E20602880225D25870C204102507001AA8998866C80A6032C197B1976108649600D8C98798D9A39E04000080000200800800010000040100000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-ethoxycarbonylbutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;4-chloro-N-(2-methylindolin-1-yl)-3-sulfamoyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]-1-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;4-chloro-N-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,3<I>a</I><I>S</I>,7<I>a</I><I>S</I>)-1-[(2<I>S</I>)-2-[[(2<I>S</I>)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3<I>a</I>,4,5,6,7,7<I>a</I>-octahydroindole-2-carboxylic acid;4-chloro-<I>N</I>-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;4-chloro-N-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxidanylidene-pentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;4-chloranyl-N-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carbethoxybutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;4-chloro-N-(2-methylindolin-1-yl)-3-sulfamoyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H32N2O5.C16H16ClN3O3S/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h12-16,20H,4-11H2,1-3H3,(H,23,24);2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)/t12-,13-,14-,15-,16-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LRRJSCKXFJTRLC-MHXJNQAMSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 733.2912124 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H48ClN5O8S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 734.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O.CC1CC2=CC=CC=C2N1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC1CC2=CC=CC=C2N1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 197 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 733.2912124 50 6 5 1 0 0 0 0 2 -1