4274895 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 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 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 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 12 12 14 14 15 15 16 17 18 18 19 19 19 21 22 22 23 24 24 24 25 25 25 26 26 26 27 27 28 28 28 13 17 24 20 25 21 26 20 27 28 11 16 34 9 10 14 29 11 30 31 13 32 33 12 13 15 17 18 16 19 20 22 21 35 36 37 38 23 23 39 40 41 42 43 27 44 45 46 47 48 49 50 51 52 53 2 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 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 9 10 14 29 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 5.4641 2.866 9.36 2.866 9.36 11.86 7.2764 4.5981 5.4641 4.5981 6.3301 6.3301 5.4641 3.732 7.2764 7.86 2.866 3.732 7.587 8.86 2.866 2 2 2 10.36 2 10.86 12.36 4.5981 5.0656 5.8626 4.386 3.9875 7.469 4.269 8.1763 7.7796 6.9977 1.4631 1.4631 2.31 1.4631 1.69 10.9426 10.2523 1.69 1.4631 2.31 10.2773 10.9676 11.823 12.67 12.8969 3 1.5 0.134 -2.5 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 2 0.134 -3 -0.7321 -1.5981 -0.12 -0.4749 -0.4749 2.0826 1.3923 -0.3941 -1.31 2.5626 3.3446 2.9479 0.31 -1.31 2.5369 2.31 1.4631 0.346 0.7446 -2.4631 -3.31 -3.5369 -0.9441 -1.3426 -1.9081 -2.135 -1.2881 8 8 3 8 8 8 8 8 8 8 8 8 7 7 8 11 12 14 14 15 17 18 21 22 11 16 14 12 15 17 18 16 22 21 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 555 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A380000000000000000000000000000016000000030600000000000005801C000001E00100000000D0CA19E02328E92C99400A803A4F24C04828820272020089921B64CD80F267AC4B5BB8731A864D011DAE947DCDFF3FE81000100000800008200028000140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid 2-methoxyethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxidanylidene-1,5,6,7-tetrahydroindole-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2,5-dimethoxyphenyl)-4-keto-3-methyl-1,5,6,7-tetrahydroindole-2-carboxylic acid 2-methoxyethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H25NO6/c1-12-19-16(22-20(12)21(24)28-8-7-25-2)9-13(10-17(19)23)15-11-14(26-3)5-6-18(15)27-4/h5-6,11,13,22H,7-10H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OUAHRKCWNAQVFS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.16818752 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H25NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(NC2=C1C(=O)CC(C2)C3=C(C=CC(=C3)OC)OC)C(=O)OCCOC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(NC2=C1C(=O)CC(C2)C3=C(C=CC(=C3)OC)OC)C(=O)OCCOC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.16818752 28 1 0 1 0 0 0 0 1 -1