67562672 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 17 16 8 8 7 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 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 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 19 19 20 21 22 22 22 23 23 24 24 25 25 26 26 27 28 29 30 30 31 32 32 33 34 35 35 36 36 37 34 37 17 10 33 14 15 16 11 17 47 18 19 22 20 54 55 28 29 27 12 13 38 14 39 40 15 41 42 43 44 45 46 23 24 18 20 21 25 21 26 27 48 49 28 50 29 51 30 52 31 53 32 56 57 31 58 59 33 60 34 35 36 61 37 62 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 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 4.4034 4.307 6.7619 2.9212 9.7619 6.7619 4.6783 4.9889 12.7619 3.3264 7.7619 8.2619 8.2619 9.2619 9.2619 10.7619 6.2619 5.2619 3.732 4.6783 3.732 4.9889 11.2619 11.2619 2.866 2.866 4.3211 12.2619 12.2619 2 2 4.5307 3.6655 3.5627 2.6976 2.9072 3.9019 7.4519 7.6793 8.3695 8.3695 7.6793 9.1542 9.8445 9.8445 9.1542 6.4519 5.3715 5.5359 10.9519 10.9519 2.866 2.866 4.5749 5.5956 12.5719 12.5719 1.4631 1.4631 5.0975 2.1307 2.4931 -4.8188 -3.0394 1.736 -0.709 3.4681 3.4681 1.7973 4.3573 3.4681 0.2053 3.4681 2.602 4.3341 2.602 4.3341 3.4681 2.602 2.602 2.102 3.4068 3.102 0.8468 4.3341 2.602 1.602 3.602 0.1025 4.3341 2.602 2.102 3.102 -0.8753 -1.3768 -2.3715 -2.873 -3.8508 -3.9536 4.005 2.39 1.9914 4.9447 4.5461 1.9914 2.39 4.5461 4.9447 4.005 0.3589 1.1388 4.871 2.0651 0.982 4.222 4.8188 4.4851 4.871 2.0651 1.792 3.412 -1.1265 -2.6218 -4.3123 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 7 7 9 9 10 16 16 18 19 19 20 21 23 24 25 26 27 30 32 34 35 36 34 37 10 33 18 19 28 29 27 23 24 20 21 25 21 26 28 29 30 31 32 31 33 35 36 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 782 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB000440000000000000000000000000162C480003C588000000000005801FE00001E06140000000C2EC1DE243CC5F3DC1008AD03B57756008380A0373F3068D8B9BE7EDA0866FAE1D7F394358866D619E8C9C7BC89809E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-N-[1-(4-pyridyl)-4-piperidyl]indole-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-N-(1-pyridin-4-yl-4-piperidinyl)-2-indolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-<I>N</I>-(1-pyridin-4-ylpiperidin-4-yl)indole-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)indole-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-azanyl-1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)indole-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-N-[1-(4-pyridyl)-4-piperidyl]indole-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H25ClN6O2S/c28-24-6-5-23(37-24)22-15-18(32-36-22)16-34-21-4-2-1-3-20(21)25(29)26(34)27(35)31-17-9-13-33(14-10-17)19-7-11-30-12-8-19/h1-8,11-12,15,17H,9-10,13-14,16,29H2,(H,31,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AOOXBBKFGGIKOV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 532.1448229 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H25ClN6O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 533.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1NC(=O)C2=C(C3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl)N)C6=CC=NC=C6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1NC(=O)C2=C(C3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl)N)C6=CC=NC=C6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 130 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 532.1448229 37 0 0 0 0 0 0 0 1 -1