3239225 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 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 9 9 10 12 12 12 13 13 14 14 15 15 15 16 17 18 19 19 19 20 20 21 21 22 23 23 23 14 19 17 20 11 16 8 10 24 11 13 31 8 9 12 11 10 16 15 25 26 27 18 21 17 18 28 29 30 23 22 32 20 33 34 35 36 22 37 38 39 40 41 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 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 9.8013 9.8013 5.4432 3.6756 3.6636 6.3092 4.4727 4.5772 3.4945 2.9945 5.4432 5.2158 7.1753 8.9073 2 3.0878 8.9073 8.0413 10.7073 10.7073 7.1753 8.0413 2.0933 3.5348 4.801 5.6766 5.6307 2.0648 1.3834 1.9352 6.3092 8.0413 10.9164 11.3182 11.3182 10.9164 6.6383 8.0413 2.0285 1.4767 2.1581 0.4105 2.4798 1.9452 -2.4798 0.8519 0.4452 -0.5494 0.4452 -0.7573 0.1088 0.9452 -1.2185 0.9452 0.9452 0.2133 -1.6708 1.9452 0.4452 0.9244 1.966 1.9452 2.4452 -1.7753 1.4584 -1.6792 -1.6334 -0.7577 0.8299 0.2781 -0.4033 -0.1748 -0.1748 0.3407 1.0304 1.8599 2.5497 2.2552 3.0652 -1.1587 -1.8402 -2.3919 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 9 13 13 14 14 17 21 8 10 8 9 10 18 21 17 18 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 470 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380000000000000000000000000000016000000034400000000000000091C000001E00100000000C0CA19E0232C692C99400A803A5725400828820272220089921B6ECD80D667AC4B5BB9639AAE6D419CAE947BC5B033E80400002000040000080000400008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-acetyl-<I>N</I>-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-1<I>H</I>-pyrrole-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethanoyl-3,5-dimethyl-1H-pyrrole-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H18N2O4/c1-9-15(11(3)20)10(2)18-16(9)17(21)19-12-4-5-13-14(8-12)23-7-6-22-13/h4-5,8,18H,6-7H2,1-3H3,(H,19,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JXRJLDVOEJJWAP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.12665706 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H18N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(NC(=C1C(=O)C)C)C(=O)NC2=CC3=C(C=C2)OCCO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(NC(=C1C(=O)C)C)C(=O)NC2=CC3=C(C=C2)OCCO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.12665706 23 0 0 0 0 0 0 0 1 -1