115210 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 8 8 8 7 7 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 4 4 4 5 5 6 6 6 7 7 8 9 10 10 11 12 12 13 14 15 15 16 16 16 17 17 17 18 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 22 19 8 9 24 13 14 7 9 10 8 11 12 14 13 16 15 18 25 19 26 18 27 29 30 31 20 21 28 32 33 34 35 36 37 38 23 39 40 41 42 43 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 2 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 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 3.6624 8.378 7.0864 4.5274 7.0547 5.0274 4.0274 3.7183 5.3364 5.7123 3.3424 2.7029 6.7328 6.3518 2.3219 5.3923 3.0019 2 7.3991 3.3219 2.0214 9.0443 10.0232 4.5274 2.5182 6.5365 1.9088 3.6098 4.8049 5.1939 5.9797 1.394 2.7345 3.5203 3.9093 2.1433 1.4135 1.8995 8.5172 9.2743 10.1498 10.6302 9.8967 -1.0964 -0.4818 -1.6358 2.1746 1.0504 0.6358 0.6358 1.5868 1.5868 -0.149 -0.149 1.8191 0.0598 1.8191 0.0598 -1.0964 -1.8472 1.0504 -0.686 -2.7946 -1.6506 -1.2275 -1.0234 2.7946 2.4109 2.4109 -0.4026 -1.9691 -0.898 -1.6838 -1.2948 1.1816 -2.993 -3.382 -2.5962 -1.0427 -1.5287 -2.2585 -1.5541 -1.8033 -1.6304 -0.8968 -0.4165 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 6 7 7 8 9 10 11 12 15 8 9 13 14 7 9 10 8 11 12 14 13 15 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 429 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000001600000003C400000000000005801FE00001E00100000000C1CE19E063ECEF2C99400A80334F74C0482882437322008D921BE7CD80E66F2C4B5BB973928E6D019D8E907B8D9F39E80000002000A00000000000400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 5-isopropoxy-4-methyl-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 4-methyl-5-propan-2-yloxy-9H-pyrido[3,4-b]indole-3-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-methyl-5-propan-2-yloxy-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 ethyl 4-methyl-5-propan-2-yloxy-9H-pyrido[3,4-b]indole-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-methyl-5-propan-2-yloxy-9H-pyrido[3,4-b]indole-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-isopropoxy-4-methyl-9H-beta-carboline-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H20N2O3/c1-5-22-18(21)17-11(4)15-13(9-19-17)20-12-7-6-8-14(16(12)15)23-10(2)3/h6-10,20H,5H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VMDUABMKBUKKPG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 312.14739250 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H20N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 312.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=NC=C2C(=C1C)C3=C(N2)C=CC=C3OC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=NC=C2C(=C1C)C3=C(N2)C=CC=C3OC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 64.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 312.14739250 23 0 0 0 0 0 0 0 1 -1