104999 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 8 8 8 8 7 7 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 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 10 11 11 12 12 12 13 13 14 15 15 16 17 19 19 19 21 21 21 22 22 22 23 23 23 17 21 18 22 20 23 20 9 10 24 14 16 8 9 11 10 13 16 15 12 14 19 25 26 17 27 20 18 28 29 18 30 31 32 33 34 35 36 37 38 39 40 41 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 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 2.9789 2.346 9.7014 8.4097 5.8507 8.378 6.3507 5.3507 6.6597 5.0417 7.0356 6.7157 4.6657 8.0562 4.0263 7.6751 3.6452 3.3233 7.3762 8.7224 2 2.0406 10.3676 5.8507 6.1716 6.3283 4.8641 3.8415 7.8599 6.9106 7.7857 7.8417 2.1266 1.3931 1.8734 2.631 1.8513 1.4502 9.9053 10.7807 10.83 -1.1597 0.7884 -0.9555 -2.1095 1.7009 0.5767 0.1621 0.1621 1.1131 1.1131 -0.6227 -1.5701 -0.6227 -0.414 1.3454 1.3454 -0.414 0.5767 -2.3209 -1.1597 -0.9555 1.7406 -1.7012 2.3209 -1.2727 -2.0542 -1.2101 1.9372 1.9372 -2.7304 -2.7864 -1.9114 -0.3486 -0.829 -1.5625 1.9299 2.331 1.5513 -2.1143 -2.1636 -1.2882 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 7 8 8 9 10 11 13 15 17 9 10 14 16 8 9 11 10 13 16 15 14 17 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 433 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000001600000003C400000000000005801FE00001E00100000000C0CC19E063ECEF2C99400A80334F74C0482882437322000D921BEFCD80F66F2C4B4BB95312A66D019DAE907B8D9F39EA0400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-ethyl-6,7-dimethoxy-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-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-ethyl-6,7-dimethoxy-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 methyl 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-ethyl-6,7-dimethoxy-9H-beta-carboline-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H18N2O4/c1-5-9-15-10-6-13(21-2)14(22-3)7-11(10)19-12(15)8-18-16(9)17(20)23-4/h6-8,19H,5H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GADIKQPUNWAMEB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 314.12665706 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H18N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 314.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=C2C3=CC(=C(C=C3NC2=CN=C1C(=O)OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=C2C3=CC(=C(C=C3NC2=CN=C1C(=O)OC)OC)OC 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 2021.10.14 314.12665706 23 0 0 0 0 0 0 0 1 -1