159809 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 8 7 7 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 2 2 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 15 16 16 16 14 16 4 8 22 5 10 23 5 11 17 6 7 9 8 18 19 20 21 10 12 13 24 25 26 15 27 14 28 15 29 30 31 32 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 4 2 5 11 17 3 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 2.672 8.704 6.1767 8.0011 6.9857 6.6767 7.3617 8.3822 5.6767 5.3677 8.2991 4.9917 4.3523 3.6493 3.9712 2 8.6063 6.8317 7.588 8.4006 8.9959 9.31 6.1767 8.8909 8.4839 7.7073 5.1901 4.1675 3.5581 1.5408 1.5834 2.4592 -0.0608 -0.2724 0.8518 0.4963 0.264 -0.6871 -1.4718 -1.2631 -0.6871 0.264 1.4508 -1.4718 0.4963 -0.2724 -1.2631 -0.8013 0.631 -1.7936 -2.049 -1.8828 -1.351 -0.1412 1.4718 1.2661 2.0426 1.6356 -2.0592 1.0881 -1.7254 -0.3847 -1.2605 -1.218 8 8 3 8 8 8 8 8 8 8 8 3 3 4 5 6 9 9 10 12 13 14 5 10 11 6 9 10 12 13 15 14 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 258 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07320000000000000000000000000000001600000003C400000000000005801F000001E00100000000C2CC19E0632C6F2C99400A003246244008288202122200899A03E6C980C66E2C4B19B94302866D019C8E80790D0F30EA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-1-methyl-2,3,4,9-tetrahydro-1<I>H</I>-pyrido[3,4-b]indole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZXLDQJLIBNPEFJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 216.126263138 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H16N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 216.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C2=C(CCN1)C3=C(N2)C=C(C=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C2=C(CCN1)C3=C(N2)C=C(C=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 216.126263138 16 1 0 1 0 0 0 0 1 -1