67563180 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 17 16 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 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 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 19 20 20 21 21 22 23 23 23 24 24 25 25 26 26 27 28 29 29 29 30 30 30 31 31 32 33 34 34 35 35 36 33 36 15 8 32 12 13 14 9 15 18 19 20 23 28 10 11 37 12 38 39 13 40 41 42 43 44 45 16 17 46 19 47 48 49 50 51 52 53 54 55 22 21 24 22 25 56 28 57 58 26 29 27 30 27 59 60 31 61 62 63 64 65 66 32 67 33 34 35 68 36 69 1 1 1 2 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 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 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 63 64 65 66 67 68 69 2 3.7794 9.3421 6.2458 7.8421 9.3421 7.2585 7.111 8.8421 7.8421 9.3421 7.3421 8.8421 7.3421 8.8421 7.8421 6.3421 10.3421 7.8421 6.3123 6.3123 7.2585 7.5692 5.4463 5.4463 4.5803 4.5803 6.9014 5.4463 5.4463 5.9066 5.5015 4.5237 4.1186 3.1238 2.9142 8.5321 7.2595 7.9498 9.8171 9.8171 6.8672 6.8672 9.4248 8.7345 7.9621 8.3791 8.1521 7.3052 6.3421 5.7221 6.3421 10.3421 10.9621 10.3421 7.4511 7.9518 8.1161 4.0433 4.0433 4.8263 5.4463 6.0663 6.0663 5.4463 4.8263 5.5957 4.4295 2.7098 -3.3298 -3.2334 -1.2467 -4.3595 3.0834 0.4854 -1.1854 -3.858 1.3514 1.3514 2.2174 2.2174 3.0834 3.9495 -0.3807 4.8155 3.9495 0.4854 -0.3807 -0.8807 0.1193 0.4241 -2.1359 -1.3806 0.6193 -0.8807 0.1193 -2.8802 -2.3806 1.6194 -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 3.9495 4.5055 5.3524 5.1255 4.5695 3.9495 3.3295 -0.1346 0.4854 1.1054 1.0134 -2.6238 -1.8439 -1.1906 0.4293 -2.3806 -3.0006 -2.3806 1.6194 2.2394 1.6194 -2.241 -5.3519 -5.1742 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 19 20 20 21 21 24 25 26 28 31 33 34 35 33 36 8 32 19 20 28 22 21 24 22 25 26 27 27 31 32 34 35 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 766 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB000440000000000000000000000000162C480003C400000000000005801FE00001E06040000000C2EC1DE2432C5F31C1008AD03A57256008380A0272F3068D839BE6EDA0866FAE1D7B394318866C619E8C9C7BC89C09EC0000240001200008000048000240000000000000000 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]-N-(1-isopropyl-4-piperidyl)-N,4,7-trimethyl-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]-N,4,7-trimethyl-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]-<I>N</I>,4,7-trimethyl-<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]-N,4,7-trimethyl-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]-N,4,7-trimethyl-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)-N,4,7-trimethyl-indole-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H33ClN4O2S/c1-17(2)32-12-10-21(11-13-32)31(5)28(34)23-15-22-18(3)6-7-19(4)27(22)33(23)16-20-14-24(35-30-20)25-8-9-26(29)36-25/h6-9,14-15,17,21H,10-13,16H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JTFQWCYAJRKVNE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.2012752 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H33ClN4O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 525.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C=C(N(C2=C(C=C1)C)CC3=NOC(=C3)C4=CC=C(S4)Cl)C(=O)N(C)C5CCN(CC5)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C=C(N(C2=C(C=C1)C)CC3=NOC(=C3)C4=CC=C(S4)Cl)C(=O)N(C)C5CCN(CC5)C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.2012752 36 0 0 0 0 0 0 0 1 -1