24894028 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 16 8 8 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 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 2 2 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 19 19 20 20 21 21 21 21 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 30 30 30 31 32 32 32 33 33 33 3 4 7 30 19 20 29 9 10 13 12 18 25 26 29 15 16 34 11 35 36 12 17 14 14 37 38 39 40 19 41 42 20 43 44 18 22 27 45 46 47 48 23 24 32 49 28 50 25 51 52 26 53 54 55 56 57 58 31 59 29 31 33 60 61 62 63 64 65 66 67 68 2 2 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 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 6.5169 2.3127 5.5169 7.5169 9.076 4.3115 6.5169 10.3676 3.6452 5.332 6.0169 5.7079 3.9896 4.6925 3.9579 2.6663 7.0169 7.326 3.2916 2 12.3255 7.7019 12.0128 11.6592 11.0339 10.6803 8.3414 8.7224 9.3887 6.5169 9.0443 13.3044 5.6509 3.4513 5.1056 5.8619 3.6104 3.4414 4.9321 4.1701 4.3415 4.5042 2.8963 2.1392 3.0616 3.8187 1.6164 1.4537 12.5194 7.5035 12.0321 12.6265 12.1863 11.4292 10.5068 11.2639 10.6611 10.0667 8.5261 7.1275 6.729 9.6502 13.431 13.9114 13.1779 5.9609 5.114 5.3409 2.0281 -3.3239 2.0281 2.0281 -2.7824 -1.0868 1.0281 -1.6284 -1.8325 -1.2955 -0.5108 0.4403 -0.0961 0.6725 -2.7824 -1.6284 -0.5108 0.4403 -3.5281 -2.3741 -1.2201 -1.2955 -2.17 -0.4744 -2.3741 -0.6785 0.6725 -1.0868 -1.8325 3.0281 -0.0961 -1.0159 3.5281 -1.2436 -1.8727 -1.6173 0.3944 -0.3858 1.2444 1.0065 -3.2695 -2.4892 -1.0526 -1.3018 -4.1038 -3.8546 -1.887 -2.6673 -0.6312 -1.8829 -2.7896 -2.2586 -0.1478 0.1014 -2.7006 -2.9498 -0.0588 -0.5899 1.2644 2.9204 3.6107 0.0351 -1.6229 -0.8894 -0.409 4.065 3.8381 2.9912 8 8 8 8 8 8 8 8 8 8 7 7 11 11 17 17 18 22 27 28 12 18 12 17 18 22 27 28 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 801 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B38004000000000000000000000000001600000003C589100000000005801F000001E04004000000D28E5DE06B2C0F3081402A80325725470C280202502200898213864D80820F2C0D591862108668600C8C9879889C09E88000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-ethylsulfonyl-2-tetrahydropyran-4-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methyl-1-piperidyl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-ethylsulfonyl-2-(4-oxanyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methyl-1-piperidinyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1<I>H</I>-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-esyl-2-tetrahydropyran-4-yl-3,4-dihydro-1H-pyrid[4,3-b]indol-8-yl)-(4-methylpiperidino)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H35N3O4S/c1-3-33(30,31)28-23-5-4-19(25(29)26-11-6-18(2)7-12-26)16-21(23)22-17-27(13-8-24(22)28)20-9-14-32-15-10-20/h4-5,16,18,20H,3,6-15,17H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UCMNIYFDRVBMFV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 473.23482778 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H35N3O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 473.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCS(=O)(=O)N1C2=C(CN(CC2)C3CCOCC3)C4=C1C=CC(=C4)C(=O)N5CCC(CC5)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCS(=O)(=O)N1C2=C(CN(CC2)C3CCOCC3)C4=C1C=CC(=C4)C(=O)N5CCC(CC5)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 473.23482778 33 0 0 0 0 0 0 0 1 -1