5308771 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 8 8 8 8 8 8 8 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 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 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 13 13 15 15 16 16 17 18 18 19 19 20 20 20 22 23 25 25 25 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 14 21 25 22 27 23 28 24 29 21 26 30 12 17 38 10 11 15 33 12 34 35 14 36 37 13 14 16 18 19 17 20 21 23 39 22 40 41 42 43 24 24 26 44 45 46 47 48 49 50 51 52 53 54 55 56 31 32 57 58 59 60 61 62 63 2 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 1 2 1 2 1 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 1 1 1 1 1 1 1 1 9 10 11 15 33 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 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 7.1962 11.092 4.5981 2.866 2.866 11.092 13.592 9.0084 6.3301 7.1962 6.3301 8.0622 8.0622 7.1962 5.4641 9.0084 9.592 4.5981 5.4641 9.3191 10.592 4.5981 3.732 3.732 12.092 12.592 5.4641 2.866 2 14.092 15.092 13.592 5.7932 6.7976 7.5947 6.1181 5.7196 9.201 4.5981 6.001 9.9084 9.5117 8.7297 12.6746 11.9843 12.0094 12.6997 5.1541 6.001 5.7741 3.486 2.866 2.246 2.31 1.4631 1.69 14.402 15.092 15.712 15.092 13.0551 13.282 14.1289 3 0.134 -2.5 0.5 -1.5 1.866 -0.7321 0.1953 0.5 0 1.5 0.5 1.5 2 0 1.8047 1 0.5 -1 2.7553 1 -1.5 0 -1 0.134 -0.7321 -3 1.5 -1 -1.5981 -1.5981 -2.4641 0.81 -0.4749 -0.4749 2.0826 1.3923 -0.3941 1.12 -1.31 2.5626 3.3446 2.9479 0.346 0.7446 -0.9441 -1.3426 -3.5369 -3.31 -2.4631 1.5 2.12 1.5 -0.4631 -0.69 -1.5369 -1.0611 -2.2181 -1.5981 -0.9781 -2.1541 -3.001 -2.7741 8 8 3 8 8 8 8 8 8 8 8 8 8 8 9 12 13 15 15 16 18 19 22 23 12 17 15 13 16 18 19 17 23 22 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 628 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A380000000000000000000000000000016000000030600000000000005801C000001E00100000000D1CA19E02328E92C99400A803A4F24C04828820272020009921B6CCD80F277AC4B5BB8731AA65D015DAE9479CFFFDBEA000010800004000C000029000048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-isopropoxyethyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylic acid 2-propan-2-yloxyethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-propan-2-yloxyethyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-propan-2-yloxyethyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-propan-2-yloxyethyl 3-methyl-4-oxidanylidene-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-keto-3-methyl-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylic acid 2-isopropoxyethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H31NO7/c1-13(2)31-7-8-32-24(27)22-14(3)21-17(25-22)9-15(10-18(21)26)16-11-19(28-4)23(30-6)20(12-16)29-5/h11-13,15,25H,7-10H2,1-6H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VJNHLBITQGJPFU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.21005233 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H31NO7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(NC2=C1C(=O)CC(C2)C3=CC(=C(C(=C3)OC)OC)OC)C(=O)OCCOC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(NC2=C1C(=O)CC(C2)C3=CC(=C(C(=C3)OC)OC)OC)C(=O)OCCOC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.21005233 32 1 0 1 0 0 0 0 1 -1