24792905 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 16 8 8 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 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 2 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 23 23 23 24 24 25 26 27 27 28 29 29 29 30 30 31 32 32 33 33 34 34 34 35 35 36 36 37 38 39 39 39 3 4 7 19 16 31 38 14 15 16 17 18 21 22 30 20 25 31 12 13 16 40 14 41 42 15 43 44 45 46 47 48 21 49 50 22 51 52 26 27 24 29 53 54 55 56 57 24 25 26 58 59 28 60 28 61 62 63 64 65 32 33 34 35 66 36 67 68 69 70 37 71 37 72 38 39 73 74 75 2 2 1 1 2 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 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 20 10 24 29 53 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 12.3923 8.9282 11.8923 12.8923 15.5794 2.866 11.5263 8.0622 6.3301 15.9366 9.7942 10.6603 9.7942 11.5263 10.6603 8.9282 8.0622 7.1962 13.2583 16.5202 7.1962 6.3301 14.9904 15.9366 14.9904 14.1244 13.2583 14.1244 17.5202 5.4641 16.2473 4.5981 5.4641 17.2258 3.732 4.5981 3.732 2.866 2 9.7942 11.0588 10.2617 9.1836 9.5822 12.1369 11.7383 10.2617 11.0588 8.2742 8.6728 7.5947 6.7976 16.8019 6.7976 7.5947 6.1181 5.7196 16.474 15.6856 14.1244 12.7214 14.1244 17.5202 18.1402 17.5202 4.5981 6.001 17.0979 17.8324 17.3536 3.1951 4.5981 2.31 1.4631 1.69 0.2498 3.2498 -0.6162 1.1158 -3.2498 -2.2502 0.7498 1.7498 0.7498 -1.555 1.7498 2.2498 0.7498 1.7498 0.2498 2.2498 0.7498 2.2498 -0.2502 -0.7502 0.2498 1.7498 -0.2502 0.0545 -1.2502 0.2498 -1.2502 -1.7502 -0.7502 0.2498 -2.5055 0.7498 -0.7502 -2.7117 0.2498 -1.2502 -0.7502 -1.2502 -0.7502 2.3698 2.7247 2.7247 0.8574 0.1672 1.6421 2.3324 -0.2252 -0.2252 0.1672 0.8574 2.7247 2.7247 -1.3025 -0.2252 -0.2252 2.3324 1.6421 0.3637 0.6214 0.8698 -1.5602 -2.3702 -1.3702 -0.7502 -0.1302 1.3698 -1.0602 -3.3184 -2.8396 -2.105 0.5598 -1.8702 -0.2133 -0.4402 -1.2872 8 8 3 8 8 8 8 8 8 8 8 8 8 19 19 20 23 23 25 27 30 30 32 33 35 36 26 27 29 25 26 28 28 32 33 35 36 37 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1020 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371F07BB8004000000000000000000000000001600000003C7881000000000058014000001E04004000000D2CC1D80432C1830000028802A5525070C200102502000888190864C8086032C09591942108608600C8C9871C89809E08040080000200001008010000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[4-[1-(1-acetyl-2-methyl-indolin-5-yl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[4-[[1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]-4-piperidinyl]-oxomethyl]-1-piperazinyl]phenyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[4-[1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[4-[1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[4-[1-[(1-ethanoyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidin-4-yl]carbonylpiperazin-1-yl]phenyl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[4-[1-(1-acetyl-2-methyl-indolin-5-yl)sulfonylisonipecotoyl]piperazino]phenyl]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H36N4O5S/c1-20-18-25-19-27(8-9-28(25)33(20)22(3)35)39(37,38)32-12-10-24(11-13-32)29(36)31-16-14-30(15-17-31)26-6-4-23(5-7-26)21(2)34/h4-9,19-20,24H,10-18H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FHKPRWLPNNWZSL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 552.24064144 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H36N4O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 552.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC2=C(N1C(=O)C)C=CC(=C2)S(=O)(=O)N3CCC(CC3)C(=O)N4CCN(CC4)C5=CC=C(C=C5)C(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC2=C(N1C(=O)C)C=CC(=C2)S(=O)(=O)N3CCC(CC3)C(=O)N4CCN(CC4)C5=CC=C(C=C5)C(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 552.24064144 39 1 0 1 0 0 0 0 1 -1