69058213 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 8 8 8 8 8 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 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 18 18 19 20 20 20 21 21 22 22 22 23 23 24 24 25 25 26 26 27 28 28 28 15 20 17 22 17 29 48 29 7 8 11 10 12 9 13 10 14 17 15 30 16 31 18 32 19 33 16 34 19 35 36 21 37 38 23 24 28 39 40 25 41 26 42 27 43 27 44 29 45 46 47 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 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 7.3991 3.6613 5.3934 12.022 10.7304 5.0274 5.3364 4.0274 3.7183 4.5274 5.7123 6.3518 3.3424 2.7029 6.7328 7.0547 4.5274 2.3219 2 8.378 9.0443 3.6613 8.7316 10.0232 9.3979 10.6895 10.3768 2.7953 11.0431 5.5139 6.5365 3.5408 2.5182 7.6607 1.9088 1.394 8.9051 8.148 4.2719 3.8734 8.1247 10.2171 9.204 11.2964 3.1053 2.2584 2.4853 12.4351 -1.066 3.2946 3.2946 -3.6406 -4.7946 0.2558 1.2068 0.2558 1.2068 1.7946 -0.529 1.4391 -0.529 1.4391 -0.3203 0.6704 2.7946 -0.3203 0.6704 -0.8619 -1.6076 4.2946 -2.5574 -1.4034 -3.3032 -2.1492 -3.099 4.7946 -3.8447 -1.1164 2.0309 -1.1164 2.0309 0.8016 -0.7826 0.8016 -0.5353 -0.2861 4.1869 4.8772 -2.684 -0.8145 -3.8921 -2.0226 5.3315 5.1046 4.2577 -4.1029 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 7 7 8 8 9 9 11 12 13 14 15 18 21 21 23 24 25 26 7 8 11 10 12 9 13 10 14 15 16 18 19 16 19 23 24 25 26 27 27 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 588 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 1 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 00000371E07A38000000000000000000000000000001600000003C608000000000005801FC00001E00000800000C0CE19E063ECEF30C1E00A80334F74C0482882035622008D8213F6CD80E26FAC4B59B8779A8E6C011D8F9C7BCC8F08EC0000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(10-ethoxycarbonylpyrido[1,2-a]indol-7-yl)oxymethyl]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(10-ethoxycarbonyl-7-pyrido[1,2-a]indolyl)oxymethyl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(10-ethoxycarbonylpyrido[1,2-a]indol-7-yl)oxymethyl]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(10-ethoxycarbonylpyrido[1,2-a]indol-7-yl)oxymethyl]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(10-ethoxycarbonylpyrido[1,2-a]indol-7-yl)oxymethyl]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(10-carbethoxypyrid[1,2-a]indol-7-yl)oxymethyl]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H19NO5/c1-2-28-23(27)21-18-5-3-4-6-19(18)24-13-17(11-12-20(21)24)29-14-15-7-9-16(10-8-15)22(25)26/h3-13H,2,14H2,1H3,(H,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MDKXFCZPLYFSKO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.12632271 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H19NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C2C=CC(=CN2C3=CC=CC=C31)OCC4=CC=C(C=C4)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C2C=CC(=CN2C3=CC=CC=C31)OCC4=CC=C(C=C4)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 77.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.12632271 29 0 0 0 0 0 0 0 1 -1