10027372 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 8 8 7 7 6 6 6 6 6 6 6 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 1 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 7 8 8 9 10 11 11 12 12 12 12 13 13 13 14 14 14 14 15 15 15 16 16 18 18 18 19 19 19 20 21 21 21 22 23 23 23 24 24 25 25 26 26 27 27 28 28 28 29 29 29 30 30 31 31 32 32 32 32 33 34 20 70 17 9 10 40 8 17 46 6 7 10 8 35 36 9 11 37 38 16 39 20 41 13 18 44 45 19 42 43 15 17 47 48 21 49 50 22 51 23 52 53 24 54 55 22 25 56 57 58 59 60 61 26 62 27 63 28 64 29 65 30 66 67 31 68 69 33 71 34 72 33 34 73 74 75 76 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 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 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 24 19 62 26 28 64 1 1 25 21 63 27 29 65 1 1 30 28 71 33 32 75 1 1 31 29 72 34 32 76 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 2.5369 9.3274 6.0812 7.6811 6.0812 6.3919 5.135 7.3704 5.135 6.6648 4.269 5.6775 6.656 8.9702 9.9487 4.269 8.6596 5.3669 6.9667 3.403 10.2594 3.403 4.3884 6.2989 11.2379 6.6095 11.5486 7.588 10.8807 7.8987 11.1914 9.545 8.8772 10.5235 6.3713 5.7781 7.391 7.9842 7.2848 6.2738 4.269 6.6766 7.2698 5.657 5.0637 7.267 8.9497 8.3564 9.9693 10.5626 4.269 5.3874 5.9807 7.5136 7.3492 10.2388 9.6456 2.866 4.2605 3.7817 4.5162 5.6922 11.652 6.1955 12.1552 7.6086 8.2018 10.3338 10.4982 2 7.4846 11.7981 9.0187 9.7763 9.0698 10.7162 -3.2773 -1.9034 -5.0821 -1.3654 -3.4726 -2.5221 -3.7773 -2.3159 -4.7773 -4.2773 -3.2773 0.8676 1.0738 -0.2086 -0.0024 -5.2773 -1.1591 -0.083 2.0243 -3.7773 0.9481 -4.7773 -0.2892 2.7686 1.1544 3.7191 2.1049 3.9253 2.8492 4.8758 3.7997 4.3378 5.0821 4.544 -1.9024 -2.4347 -2.9355 -2.4032 -4.2773 -5.6714 -2.6573 0.4541 0.9864 1.4872 0.9549 -0.9039 0.411 -0.1213 -0.6221 -0.0897 -5.8973 -0.7026 -0.1703 1.7323 2.5122 1.5678 1.0355 -5.0873 0.3175 -0.417 -0.8959 2.6407 0.6929 4.1806 2.2327 3.3057 3.838 3.1412 2.3613 -3.5873 5.3373 3.9275 4.0101 3.7625 5.6714 5.1333 8 8 8 8 8 8 8 8 8 8 3 3 5 5 7 7 9 11 16 20 9 10 7 10 9 11 16 20 22 22 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 652 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B300000000000000000000000000000016000000030000000000000005801F000001E00100800000C0CC19E043EC6F2C99200A8033577540082802031222008D9A13E6C980826F2C2919384700864D611C8D807B8D0F20E80400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z,8Z,11Z,14Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]icosa-5,8,11,14-tetraenamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z,8Z,11Z,14Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]eicosa-5,8,11,14-tetraenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,14<I>Z</I>)-<I>N</I>-[2-(5-hydroxy-1<I>H</I>-indol-3-yl)ethyl]icosa-5,8,11,14-tetraenamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z,8Z,11Z,14Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]icosa-5,8,11,14-tetraenamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z,8Z,11Z,14Z)-N-[2-(5-oxidanyl-1H-indol-3-yl)ethyl]icosa-5,8,11,14-tetraenamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z,8Z,11Z,14Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]eicosa-5,8,11,14-tetraenamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h6-7,9-10,12-13,15-16,20-21,24-25,32-33H,2-5,8,11,14,17-19,22-23H2,1H3,(H,31,34)/b7-6-,10-9-,13-12-,16-15- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QJDNHGXNNRLIGA-DOFZRALJSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.324628587 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H42N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 65.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.324628587 34 0 0 0 4 4 0 0 1 -1