55669690 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 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 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 15 16 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 30 30 31 32 32 33 3 4 5 17 14 12 13 15 18 19 14 20 43 27 33 10 11 14 34 12 35 36 13 37 38 39 40 41 42 16 44 45 21 46 47 26 27 20 23 21 22 24 25 28 48 30 49 31 51 29 50 32 52 53 29 54 55 31 56 57 33 58 59 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 1 1 1 1 1 1 1 2 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 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 4.9355 9.1602 4.7293 5.1417 5.914 10.8531 9.5174 2.3107 7.871 7.2032 7.5604 6.2247 6.5819 8.8495 11.4367 10.8531 3.957 11.1637 9.9068 10.4959 9.9068 9.0408 12.1422 10.8066 9.0408 3.6464 3.2892 8.1748 8.1748 12.4529 11.7851 2.6678 2 8.0637 6.9719 7.7296 8.1742 7.5809 5.6109 6.2041 6.8131 6.0555 9.3248 11.8976 11.8976 11.3905 10.602 9.0408 12.5563 9.0408 10.3925 4.0604 3.4818 7.6379 7.6379 13.0596 11.9777 2.4752 1.3933 -0.7187 -2.4941 -1.6972 0.2598 -0.9249 0.6893 -0.7993 -1.0506 -1.3373 -2.0816 -0.3868 -1.8754 -0.1806 -1.5436 1.4941 2.2988 -0.5125 -0.2612 0.9941 -1.0055 1.9941 0.4941 -0.4674 -1.956 2.4941 0.4381 -1.2568 0.9941 1.9941 -1.4179 -2.1622 0.6443 -0.1 -1.9267 -2.6569 -2.4093 -0.2995 0.2328 -1.9628 -2.4951 0.3947 0.147 -0.2099 1.0794 1.9088 2.608 2.8657 -0.1259 -0.0059 3.1141 -2.4175 0.8995 -1.8461 0.6841 2.3041 -1.5458 -2.7515 1.2336 0.0278 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 17 17 18 18 19 19 20 21 22 23 24 25 26 28 30 32 27 33 26 27 20 23 21 22 24 25 28 30 31 29 32 29 31 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 777 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 00000371E07BB0004000000000000000000000000001600000003C788100000000005801D000001E04104000000D08C1DA043CC193C81002A80235775470C2803031022008D83D3874980860F2C09191942008609400C8C8071480800E00000000000200200000000000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-indolin-1-ylphenyl)-1-(3-pyridylsulfonyl)piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2,3-dihydroindol-1-yl)phenyl]-1-(3-pyridinylsulfonyl)-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(2,3-dihydroindol-1-yl)phenyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2,3-dihydroindol-1-yl)phenyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2,3-dihydroindol-1-yl)phenyl]-1-pyridin-3-ylsulfonyl-piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-indolin-1-ylphenyl)-1-(3-pyridylsulfonyl)isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H26N4O3S/c30-25(20-11-15-28(16-12-20)33(31,32)21-7-5-14-26-18-21)27-22-8-2-4-10-24(22)29-17-13-19-6-1-3-9-23(19)29/h1-10,14,18,20H,11-13,15-17H2,(H,27,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VWFKYXZWSIPBMK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.17256188 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H26N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1C(=O)NC2=CC=CC=C2N3CCC4=CC=CC=C43)S(=O)(=O)C5=CN=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1C(=O)NC2=CC=CC=C2N3CCC4=CC=CC=C43)S(=O)(=O)C5=CN=CC=C5 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 2021.05.07 462.17256188 33 0 0 0 0 0 0 0 1 -1