70262069 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 11 12 12 13 13 14 14 15 16 17 17 17 18 19 19 19 20 20 20 21 21 21 16 21 15 8 10 15 7 11 26 6 7 9 8 22 23 10 24 25 11 12 13 14 16 27 17 28 18 29 19 18 20 30 31 32 33 34 35 36 37 38 39 40 41 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 3 7 13 28 17 2 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 9.6607 8.378 5.8507 6.3507 7.0356 6.6597 8.0562 5.3507 7.6751 5.0417 4.6657 7.9731 4.0263 9.3554 3.6452 7.2954 3.3233 10.0274 7.5934 2 6.5057 7.262 8.0746 8.6699 5.8507 4.8641 8.578 3.8415 6.7447 6.9194 2.7174 9.5682 10.444 10.4865 8.1853 7.7782 7.0016 2.1266 1.3931 1.8734 -2.5748 0.3255 -0.8384 0.2858 -1.253 -2.0378 -0.302 -1.829 -1.253 -0.0697 -0.302 -2.0378 0.8848 -0.0697 -0.6267 -1.829 1.6202 -0.8384 -1.3673 2.5748 -2.3706 -2.3595 -2.615 -2.4488 -1.9169 0.9058 -2.6252 1.0208 0.5221 1.9049 1.1273 -0.7072 -1.7839 -1.8264 -0.9506 2.39 3.1666 2.7595 -1.7637 -2.2441 -2.9776 8 8 8 8 8 8 8 8 8 8 4 4 5 5 9 9 11 12 14 16 7 11 7 9 11 12 14 16 18 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 435 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000001600000003C400000000000005801F000001E00100000000C0CC19E0632C6F3C99400A803257254008288202122200899203E6C980C66E2C4B19B94302864D611C8E807B0D0F30E80400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1E)-6-methoxy-1-propylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1E)-6-methoxy-1-propylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1<I>E</I>)-6-methoxy-1-propylidene-4,9-dihydro-3<I>H</I>-pyrido[3,4-b]indol-2-yl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1E)-6-methoxy-1-propylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1E)-6-methoxy-1-propylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1E)-6-methoxy-1-propylidene-4,9-dihydro-3H-beta-carbolin-2-yl]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H20N2O2/c1-4-5-16-17-13(8-9-19(16)11(2)20)14-10-12(21-3)6-7-15(14)18-17/h5-7,10,18H,4,8-9H2,1-3H3/b16-5+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PVSVTPYDLPLFQN-FZSIALSZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.152477885 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H20N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC=C1C2=C(CCN1C(=O)C)C3=C(N2)C=CC(=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC/C=C/1\C2=C(CCN1C(=O)C)C3=C(N2)C=CC(=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 45.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.152477885 21 0 0 0 1 1 0 0 1 -1