9960968 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 17 16 8 8 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 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 2 2 3 4 4 5 5 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 23 24 24 25 25 26 27 27 27 28 28 29 29 30 31 31 32 34 34 35 36 37 37 37 38 38 39 40 40 41 43 43 43 42 36 42 22 13 35 33 37 33 39 44 41 44 44 17 18 19 14 22 55 23 24 27 30 15 16 45 17 46 47 18 48 49 50 51 52 53 20 21 54 56 57 58 59 60 61 23 25 26 29 26 62 28 30 63 64 31 33 32 65 34 32 66 67 35 68 36 38 39 69 70 40 71 41 42 72 43 73 74 75 1 1 1 2 1 1 1 1 2 1 1 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 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 2 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 2.863 4.6424 10.2051 7.1088 5.4432 7.1753 3.6636 3.4945 2 8.7051 10.2051 8.1215 7.9739 9.7051 10.2051 8.7051 9.7051 8.2051 8.2051 8.7051 7.2051 9.7051 8.7051 7.1753 8.1215 7.1753 8.4322 6.3092 6.3092 7.7643 5.4432 5.4432 6.3092 6.7696 6.3645 5.3867 5.4432 4.9815 4.5772 3.9868 4.4727 3.7772 5.2158 2.9945 10.3251 10.6801 10.6801 8.1225 8.8128 10.2877 9.5974 7.7302 7.7302 7.8951 10.8251 9.242 9.0151 8.1682 7.2051 6.5851 7.2051 8.3141 8.8147 8.9791 6.3092 4.9063 4.9063 6.4587 6.0538 5.6553 5.2924 3.5728 5.6307 5.6766 4.801 -3.5635 -3.4672 -1.4804 -4.5932 1.8856 1.8856 2.9789 4.588 3.6175 2.8497 0.2516 -1.4191 -4.0917 1.1176 1.9837 1.1176 2.8497 1.9837 3.7157 4.5818 3.7157 -0.6144 -0.6144 -1.1144 0.1903 -0.1144 -2.3697 0.3856 -1.6144 -3.114 -0.1144 -1.1144 1.3856 -3.0112 -3.9254 -4.135 2.8856 -5.0492 3.3856 -4.9464 4.3801 -3.9687 5.0492 3.722 1.1176 1.5852 2.3822 0.9056 0.5071 3.0618 3.4603 2.3822 1.5852 4.2527 0.2516 4.2718 5.1187 4.8918 4.3357 3.7157 3.0957 0.7797 -2.8576 -2.0776 -2.2344 0.1956 -1.4244 -2.4747 2.7779 3.4682 -5.5856 -5.4079 4.5885 5.4641 5.51 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 8 8 12 12 13 23 24 24 25 26 28 29 30 31 34 36 38 39 40 36 42 13 35 39 44 41 44 23 24 30 25 26 29 26 28 31 32 34 32 35 38 40 41 42 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1120 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB800440000000000000000000000000162C488003C400000000000005801FE00001E06140000000C2EE1DE2632CDF3DC1408AD03A5F25E008388A0272F3068D8B9BE6EDA1966FAE1F7BBB6318866D619EEE9C7BCD9A39E80000040001200000000008000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopropyl-4-piperidyl)carbamoyl]indole-4-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2-[oxo-[(1-propan-2-yl-4-piperidinyl)amino]methyl]-4-indolecarboxylic acid (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-methyl-2-oxidanylidene-1,3-dioxol-4-yl)methyl 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopropyl-4-piperidyl)carbamoyl]indole-4-carboxylic acid (2-keto-5-methyl-1,3-dioxol-4-yl)methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C31H31ClN4O7S/c1-17(2)35-11-9-19(10-12-35)33-29(37)24-14-22-21(30(38)40-16-26-18(3)41-31(39)42-26)5-4-6-23(22)36(24)15-20-13-25(43-34-20)27-7-8-28(32)44-27/h4-8,13-14,17,19H,9-12,15-16H2,1-3H3,(H,33,37) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TXIRTQZRYVFIKC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 638.1601982 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C31H31ClN4O7S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 639.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(OC(=O)O1)COC(=O)C2=C3C=C(N(C3=CC=C2)CC4=NOC(=C4)C5=CC=C(S5)Cl)C(=O)NC6CCN(CC6)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(OC(=O)O1)COC(=O)C2=C3C=C(N(C3=CC=C2)CC4=NOC(=C4)C5=CC=C(S5)Cl)C(=O)NC6CCN(CC6)C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 153 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 638.1601982 44 0 0 0 0 0 0 0 1 -1