23033472 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 17 17 16 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 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 3 3 4 5 5 6 6 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 21 22 22 23 23 24 25 25 25 26 26 27 27 28 29 29 30 31 31 32 34 35 35 36 36 37 65 34 37 20 11 32 33 63 33 15 16 17 12 20 48 21 22 25 28 13 14 38 15 39 40 16 41 42 43 44 45 46 18 19 47 49 50 51 52 53 54 21 23 24 26 24 55 27 28 56 57 30 58 29 59 31 30 33 60 32 61 34 35 36 62 37 64 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 2 1 1 1 1 1 1 1 2 1 2 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 2.9988 0 4.7782 10.341 7.2446 3.847 4.713 8.841 10.341 8.2574 8.1098 9.841 10.341 8.841 9.841 8.341 8.341 8.841 7.341 9.841 8.841 7.3111 8.2574 7.3111 8.568 6.4451 6.4451 7.9002 5.5791 5.5791 6.9055 6.5003 4.713 5.5225 5.1174 4.1227 3.9131 9.531 10.8159 10.8159 8.2584 8.9486 10.4236 9.7333 7.866 7.866 8.961 10.961 9.3779 9.151 8.304 7.341 6.721 7.341 8.45 8.9506 9.1149 6.4451 6.4451 5.0421 6.5945 5.4283 3.3101 3.7086 1 2.0222 5.1023 2.1185 4.1052 0.9924 5.4713 6.9712 8.4354 5.8373 4.1665 1.4939 6.7033 7.5693 6.7033 8.4354 7.5693 9.3014 10.1674 9.3014 4.9713 4.9713 4.4713 5.776 5.4713 3.216 3.9712 5.9713 2.4717 5.4713 4.4713 2.5745 1.6602 5.9713 1.4506 0.5364 0.6392 1.617 6.1664 7.1708 7.9678 6.4912 6.0927 8.6474 9.0459 7.9678 7.1708 9.3014 5.8373 9.8574 10.7043 10.4774 9.9214 9.3014 8.6814 6.3653 2.7281 3.508 3.3512 6.5912 4.1612 3.1109 0 5.7812 0.1777 5.1023 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 10 10 11 21 22 22 23 24 26 27 28 29 31 34 35 36 34 37 11 32 21 22 28 23 24 26 24 27 30 29 31 30 32 35 36 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 798 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800460000000000000000000000000162C480003C400000000000005801FE00001E06140800000C2EC1DE2432CDF3DC1208AD03A5F25E008380A0272F3068D8B9BE6EDA0866FAE1D7B394718866D619E8D9C7BCD9E39E08000200000200001000040000040000000000000000 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]-2-[(1-isopropyl-4-piperidyl)carbamoyl]indole-5-carboxylic acid;hydrochloride 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]-2-[oxo-[(1-propan-2-yl-4-piperidinyl)amino]methyl]-5-indolecarboxylic acid;hydrochloride 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]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylic acid;hydrochloride 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]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylic acid;hydrochloride 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]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylic acid;hydrochloride 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]-2-[(1-isopropyl-4-piperidyl)carbamoyl]indole-5-carboxylic acid;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H27ClN4O4S.ClH/c1-15(2)30-9-7-18(8-10-30)28-25(32)21-12-17-11-16(26(33)34)3-4-20(17)31(21)14-19-13-22(35-29-19)23-5-6-24(27)36-23;/h3-6,11-13,15,18H,7-10,14H2,1-2H3,(H,28,32)(H,33,34);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GUMKAVRTBVRFND-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 562.1208319 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H28Cl2N4O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 563.5 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)O.Cl 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)O.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 129 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 562.1208319 37 0 0 0 0 0 0 0 2 -1