53383378 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 7 7 7 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 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 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 14 14 15 16 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 30 31 32 32 33 34 35 36 36 37 38 39 39 39 40 40 12 17 31 39 33 40 10 11 12 13 15 16 19 43 17 25 45 34 35 14 17 41 15 18 13 16 23 24 22 21 26 42 20 28 21 29 44 27 46 34 47 35 48 30 32 27 49 50 36 51 37 52 31 53 33 38 54 38 55 56 37 57 58 59 40 60 61 62 63 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 10 5 14 17 41 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 8.1142 4.6501 3.8001 2.008 6.3821 6.3821 8.2172 5.5161 8.9802 6.3821 5.5161 7.2482 7.2482 7.2482 5.5161 8.1142 5.5161 4.6222 9.189 9.689 9.022 4.6222 8.1142 7.2482 4.6501 3.7161 3.7161 9.689 10.6891 4.6501 3.7841 3.7841 2.918 8.9802 8.1142 10.6891 11.1891 2.918 2.9021 2 5.8452 4.6293 7.7558 9.1498 6.053 4.6293 8.1142 6.7112 3.1804 3.1804 9.379 10.9991 5.187 3.7841 9.5172 8.1142 10.9991 11.8091 2.3811 2.5048 3.303 1.39 1.7864 1.0026 0.0027 -4.5388 -3.5042 1.0026 3.0026 3.9914 -1.4974 -1.4974 0.0027 1.5026 1.5026 2.5026 -0.4973 2.5026 3.0026 -0.4973 0.968 4.2006 3.3346 2.5975 3.0373 0.0027 -1.4974 -1.9974 1.4818 2.5235 5.0666 3.3346 -2.9974 -3.4974 -1.4974 -2.9974 -0.4973 -1.9974 5.0666 4.2006 -1.9974 -5.0666 -4.5458 0.3127 0.348 4.4054 1.9909 -1.8074 3.6573 0.6227 -1.8074 1.1698 2.8355 5.6035 2.7976 -3.3074 -0.8773 -0.1873 -2.6174 5.6035 4.2006 -1.6874 -5.5426 -5.5395 -4.435 -5.1278 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 9 9 10 11 11 12 14 14 15 16 18 19 19 20 20 22 23 24 25 25 26 28 29 30 31 32 33 36 11 12 13 15 16 19 34 35 17 15 18 13 23 24 22 21 26 20 28 21 29 27 34 35 30 32 27 36 37 31 33 38 38 37 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 969 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8000000000000000000000000000001600000003C68C102000000005891FC00001E00100000000C2CE19E063CC6F3C99400A8033577540082882031222008D921BEFC980D66FAC4F5BB96382AE6D619CAE807B8D9838E00400002000240200080000400048040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(1H-indol-2-yl)-2-oxo-quinoxalin-1-yl]-2-(4-pyridyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(1H-indol-2-yl)-2-oxo-1-quinoxalinyl]-2-pyridin-4-ylacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(1<I>H</I>-indol-2-yl)-2-oxoquinoxalin-1-yl]-2-pyridin-4-ylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(1H-indol-2-yl)-2-oxoquinoxalin-1-yl]-2-pyridin-4-ylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(1H-indol-2-yl)-2-oxidanylidene-quinoxalin-1-yl]-2-pyridin-4-yl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(1H-indol-2-yl)-2-keto-quinoxalin-1-yl]-2-(4-pyridyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H23N5O4/c37-30(33-21-9-10-26-27(18-21)40-16-15-39-26)29(19-11-13-32-14-12-19)36-25-8-4-3-7-23(25)35-28(31(36)38)24-17-20-5-1-2-6-22(20)34-24/h1-14,17-18,29,34H,15-16H2,(H,33,37) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SXSUYEOIRYTSCK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 529.17500423 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H23N5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 529.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COC2=C(O1)C=CC(=C2)NC(=O)C(C3=CC=NC=C3)N4C5=CC=CC=C5N=C(C4=O)C6=CC7=CC=CC=C7N6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COC2=C(O1)C=CC(=C2)NC(=O)C(C3=CC=NC=C3)N4C5=CC=CC=C5N=C(C4=O)C6=CC7=CC=CC=C7N6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 529.17500423 40 1 0 1 0 0 0 0 1 -1