11387903 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 76 77 78 17 16 8 8 8 8 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 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 2 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 26 27 28 28 29 29 30 30 31 32 33 33 34 34 34 35 36 37 37 38 39 40 40 41 41 42 39 42 22 75 25 26 11 38 15 16 18 17 21 25 12 26 60 27 29 34 36 13 14 43 15 44 45 16 46 47 48 49 50 51 19 22 52 23 24 53 20 54 55 21 56 57 58 59 61 62 63 64 65 66 67 68 28 27 31 32 33 30 35 31 32 69 70 35 71 36 72 73 74 37 38 76 39 40 41 77 42 78 1 1 1 1 1 2 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 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 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 17 8 19 22 52 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 76 77 78 3.3532 5.1326 2.1289 5.0674 10.6953 7.599 9.1954 4.2014 10.6953 8.6117 8.4642 10.1953 9.1954 10.6953 8.6954 10.1953 3.2879 8.6954 2.6187 3.1187 4.0969 3.08 9.1954 7.6954 5.0674 10.1953 9.1954 5.9335 7.6655 7.6655 8.6117 6.7995 5.9335 8.9224 6.7995 8.2546 7.2599 6.8547 5.8769 5.4718 4.4771 4.2675 9.8854 8.6127 9.303 11.1703 11.1703 8.2204 8.2204 10.778 10.0877 3.7697 9.3154 2.2039 2.1172 2.5523 3.3103 4.1617 4.7169 11.3153 3.6996 3.1662 9.7323 9.5054 8.6584 7.6954 7.0754 7.6954 8.8044 6.7995 5.3965 9.305 9.4693 6.7995 2 6.9489 5.7827 4.063 -3.3298 -3.2334 1.8132 1.6194 -1.2467 -4.3595 3.0834 0.1193 0.4854 -1.1854 -3.858 1.3514 1.3514 2.2174 2.2174 3.0834 0.5261 3.9495 -0.2171 -1.0831 -0.8752 1.5042 4.8155 3.9495 0.6193 -0.3807 -0.3807 0.1193 -0.8807 0.1193 0.4241 0.6193 -0.8807 -2.1359 -1.3806 -2.8802 -2.7774 -3.6916 -3.9012 -4.8155 -4.7127 -3.7349 0.8145 1.1394 0.7408 1.8189 2.616 2.616 1.8189 3.2955 3.694 0.9163 3.9495 0.2437 -0.5815 -1.3353 -1.6727 -1.4918 -0.8752 0.4854 1.5259 2.1182 4.5055 5.3524 5.1255 4.5695 3.9495 3.3295 1.0134 1.2394 -1.1906 -2.6238 -1.8439 -2.0006 2.4197 -2.241 -5.3519 -5.1742 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 10 10 11 17 27 28 28 29 29 30 30 33 36 37 39 40 41 39 42 11 38 27 29 36 22 31 32 33 30 35 31 32 35 37 38 40 41 42 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 954 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB800440000000000000000000000000162C589003C400000000000005801FE00001E06140800000C2EE1DE2632C5F3DC1208AD03A57256008380A0272F3068D8B9BE6EDA0A76FAE1D7B394718866D619F8C9C7BC99C29E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N-(1-isopropyl-4-piperidyl)indole-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-5-[[2-(hydroxymethyl)-1-pyrrolidinyl]-oxomethyl]-N-(1-propan-2-yl-4-piperidinyl)-2-indolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-<I>N</I>-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[2-(hydroxymethyl)pyrrolidin-1-yl]carbonyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-N-(1-isopropyl-4-piperidyl)-5-(2-methylolpyrrolidine-1-carbonyl)indole-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H36ClN5O4S/c1-19(2)35-12-9-22(10-13-35)33-30(39)26-15-21-14-20(31(40)36-11-3-4-24(36)18-38)5-6-25(21)37(26)17-23-16-27(41-34-23)28-7-8-29(32)42-28/h5-8,14-16,19,22,24,38H,3-4,9-13,17-18H2,1-2H3,(H,33,39) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QZMGYEGYSZATBJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 609.2176535 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H36ClN5O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 610.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C=CC(=C3)C(=O)N6CCCC6CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C=CC(=C3)C(=O)N6CCCC6CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 132 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 609.2176535 42 1 0 1 0 0 0 0 1 -1