219095 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 8 8 8 8 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 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 4 5 6 6 6 7 7 8 8 8 9 9 10 11 12 12 13 14 15 15 16 17 17 18 18 19 21 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 13 22 15 25 20 21 20 10 11 31 14 16 9 10 12 11 13 16 17 14 15 18 20 32 33 34 19 35 19 36 37 23 24 38 26 27 39 40 41 42 43 44 45 46 47 28 48 29 49 30 50 30 51 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 2 4.642 7.0324 9.3576 8.066 5.507 8.0343 6.007 5.007 6.316 4.6979 6.6919 4.322 7.7124 6.3719 7.3314 3.6825 3.3015 2.9796 8.3787 10.0239 3.9815 11.0028 9.7112 6.7124 4.3015 3.001 3.641 2.3405 2.6605 5.507 5.8279 5.9846 7.5161 3.4978 2.8884 2.3736 9.4169 11.1294 11.6098 10.8763 9.1223 9.5174 10.3001 6.125 6.514 7.2998 4.9094 2.8026 3.8394 1.7326 -3.4472 -0.4438 -1.1947 0.1707 -0.9833 2.8272 1.7029 1.2883 1.2883 2.2394 2.2394 0.5036 0.5036 0.7123 -0.4438 2.4716 2.4716 0.7123 1.7029 -0.0334 -0.575 -1.1947 -0.3709 -1.5249 -2.1421 -2.1421 -0.9981 -2.8929 -1.7489 -2.6963 3.4472 -0.1465 -0.928 3.0635 3.0635 0.2499 1.8342 -0.7016 -0.9778 -0.2443 0.2361 -1.331 -2.1138 -1.7187 -1.9437 -2.7295 -2.3405 -2.264 -0.4107 -3.4803 -1.627 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 8 9 9 10 11 12 13 17 18 22 22 26 27 28 29 10 11 14 16 9 10 12 11 13 16 17 14 18 19 19 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 584 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000400000000000000000000000001600000003C608000000000005801FE00001E02100000000C1EE19E263ECEF2C99400A80334F74C0482882437372008D921BE7ED80E66F2C5B7BB973928E6D019D8E907FAF9FF9E80200002000A00000040000400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isopropyl 5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid propan-2-yl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propan-2-yl 5-(4-chlorophenoxy)-4-(methoxymethyl)-9<I>H</I>-pyrido[3,4-b]indole-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propan-2-yl 5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propan-2-yl 5-(4-chloranylphenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-beta-carboline-3-carboxylic acid isopropyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H21ClN2O4/c1-13(2)29-23(27)22-16(12-28-3)20-18(11-25-22)26-17-5-4-6-19(21(17)20)30-15-9-7-14(24)8-10-15/h4-11,13,26H,12H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SLYDYLLJUXFULK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 424.1189848 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H21ClN2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 424.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)OC(=O)C1=NC=C2C(=C1COC)C3=C(N2)C=CC=C3OC4=CC=C(C=C4)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)OC(=O)C1=NC=C2C(=C1COC)C3=C(N2)C=CC=C3OC4=CC=C(C=C4)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 73.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 424.1189848 30 0 0 0 0 0 0 0 1 -1