22394485 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 17 16 8 8 8 8 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 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 7 8 8 8 9 10 10 10 10 11 11 12 12 13 14 14 15 15 15 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 24 26 26 27 28 29 29 30 30 31 28 31 16 9 27 25 49 25 11 14 15 13 16 35 23 16 18 19 20 12 13 17 21 22 17 25 23 32 33 34 36 37 38 39 40 41 42 43 44 24 45 24 46 26 47 27 48 28 29 30 50 31 51 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 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 7.1828 7.0864 2.134 8.2125 7.1279 7.9939 5.6783 3.866 7.711 3 4.732 4.732 3.866 6.2619 5.9889 3 5.6783 3 2 4 3.866 3 6.7332 3 7.1279 6.6304 7.5447 7.7543 8.6685 8.5657 7.5879 5.3693 6.5083 5.8709 4.403 2.38 3 3.62 2 1.38 2 4 4.62 4 3.866 2.4631 2.4631 6.094 6.591 9.2049 9.0272 -4.5672 -2.7878 0.7572 -0.3214 4.2572 2.7572 1.9525 0.7572 0.5437 -0.7428 2.2572 3.2572 1.7572 2.7572 1.002 0.2572 3.562 -1.7428 -0.7428 -0.7428 3.7572 2.2572 0.3341 3.2572 3.2572 -0.6606 -1.0657 -2.0435 -2.4487 -3.4434 -3.653 1.0225 1.3405 4.1513 0.4472 -1.7428 -2.3628 -1.7428 -0.1228 -0.7428 -1.3628 -1.3628 -0.7428 -0.1228 4.3772 1.9472 3.5672 -0.9715 4.5672 -2.1377 -3.8574 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 11 11 12 12 13 14 21 22 23 26 28 29 30 28 31 9 27 11 14 23 12 13 17 21 22 17 24 24 26 27 29 30 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 690 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800440000000000000000000000000162C4800030000000000000005801FE00001E06140800000E0EC1DE2432CDF3DC1208AD03A5F25E048380A0273F3068D839BE7EDA0A66FAE197B394718866D419F8D9C7BCD9A39E00000040000200200000008000040040000000000000 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]-7-(2,2-dimethylpropanoylamino)indole-2-carboxylic acid 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]-7-[(2,2-dimethyl-1-oxopropyl)amino]-2-indolecarboxylic acid 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]-7-(2,2-dimethylpropanoylamino)indole-2-carboxylic acid 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]-7-(2,2-dimethylpropanoylamino)indole-2-carboxylic acid 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]-7-(2,2-dimethylpropanoylamino)indole-2-carboxylic acid 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]-7-(pivaloylamino)indole-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H20ClN3O4S/c1-22(2,3)21(29)24-14-6-4-5-12-9-15(20(27)28)26(19(12)14)11-13-10-16(30-25-13)17-7-8-18(23)31-17/h4-10H,11H2,1-3H3,(H,24,29)(H,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LANMPSGPVZJQMW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.0863050 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H20ClN3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)C(=O)NC1=CC=CC2=C1N(C(=C2)C(=O)O)CC3=NOC(=C3)C4=CC=C(S4)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)C(=O)NC1=CC=CC2=C1N(C(=C2)C(=O)O)CC3=NOC(=C3)C4=CC=C(S4)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 126 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.0863050 31 0 0 0 0 0 0 0 1 -1