24789846 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 35 8 8 8 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 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 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 18 20 20 20 21 21 21 22 22 22 23 23 23 24 25 25 26 27 27 28 28 29 30 31 31 31 29 19 24 26 31 9 10 13 14 19 20 15 19 21 17 24 46 11 32 33 12 34 35 12 36 37 38 39 16 17 15 16 18 40 18 41 22 42 43 23 44 45 47 48 49 50 51 52 25 26 27 28 29 53 30 54 30 55 56 57 58 1 2 2 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 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 2.866 9.726 5.4641 2.866 4.5981 8.1424 8.1424 4.5981 3.6845 4.4936 3.0154 3.5154 5.4641 7.1962 7.1962 6.3301 5.4641 6.3301 8.726 8.453 8.453 9.4315 9.4315 4.5981 3.732 2.866 3.732 2 2.866 2 2 3.9945 3.1829 4.5584 5.1136 2.6005 2.5138 2.949 3.707 6.3301 6.3301 7.8392 8.4325 8.4325 7.8392 4.0611 9.3037 10.0382 9.5594 9.5594 10.0382 9.3037 4.269 1.4631 1.4631 1.69 1.4631 2.31 3.6012 -1.3988 1.1012 -0.3988 -2.3988 -2.2035 -0.5941 -0.3988 -1.992 -3.3933 -2.7352 -3.6012 -1.8988 -1.8988 -0.8988 -2.3988 -0.8988 -0.3988 -1.3988 -3.154 0.3565 -3.3602 0.5627 0.6012 1.1012 0.6012 2.1012 1.1012 2.6012 2.1012 -0.8988 -1.4551 -1.6276 -4.0099 -3.3933 -2.2744 -3.0996 -3.8534 -4.1909 -3.0188 0.2212 -3.2414 -3.7737 0.9761 0.4438 -0.7088 -3.9669 -3.4881 -2.7536 -0.044 0.6905 1.1694 2.4112 0.7912 2.4112 -0.3618 -1.2088 -1.4357 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 13 13 14 14 15 17 25 25 26 27 28 29 14 19 15 19 16 17 15 16 18 18 26 27 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 659 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB000001000000000000000000000000162C00000306000000000000058014000001E0050000001AC0CC1980633C683C004008802255250008208002522040888010E7CE88C6636C4F5DB9431686EF613C8EBB798C8208E00108010040800200021002008100040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-bromo-N-(1,3-diethyl-2-oxo-6-pyrrolidin-1-yl-benzimidazol-5-yl)-2-methoxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-bromo-N-[1,3-diethyl-2-oxo-6-(1-pyrrolidinyl)-5-benzimidazolyl]-2-methoxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-bromo-<I>N</I>-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-2-methoxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-bromo-N-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-2-methoxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-bromanyl-N-(1,3-diethyl-2-oxidanylidene-6-pyrrolidin-1-yl-benzimidazol-5-yl)-2-methoxy-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-bromo-N-(1,3-diethyl-2-keto-6-pyrrolidino-benzimidazol-5-yl)-2-methoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H27BrN4O3/c1-4-27-19-13-17(25-22(29)16-12-15(24)8-9-21(16)31-3)18(26-10-6-7-11-26)14-20(19)28(5-2)23(27)30/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,25,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NNRYZIXRYDNVQV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 486.12665 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H27BrN4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 487.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=C(C=C(C(=C2)NC(=O)C3=C(C=CC(=C3)Br)OC)N4CCCC4)N(C1=O)CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=C(C=C(C(=C2)NC(=O)C3=C(C=CC(=C3)Br)OC)N4CCCC4)N(C1=O)CC 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 2021.05.07 486.12665 31 0 0 0 0 0 0 0 1 -1