70698489 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 35 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 12 12 13 13 14 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 33 14 15 9 11 34 11 40 41 7 8 9 10 13 11 14 15 12 16 17 19 18 35 20 21 22 36 18 37 38 23 39 24 25 26 27 23 42 43 28 44 29 45 30 46 31 47 32 48 32 49 33 50 33 51 52 1 2 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 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 9.219 5.2435 8.6521 6.2617 4.4822 6.5982 7.0981 5.6036 7.0048 7.9641 5.3957 7.9641 6.2321 4.9344 7.983 8.8581 7.0981 6.2321 8.8581 3.9563 8.292 9.7641 9.7641 3.6473 3.2872 9.2701 7.6229 2.6691 2.309 9.5792 7.9319 2 8.91 6.3265 5.6951 8.8509 7.0981 5.6951 8.8509 4.4174 3.9806 10.2999 10.2999 4.0622 3.4788 9.685 7.0164 2.4775 1.8942 10.1856 7.517 1.3936 -3.9132 2.6022 0.6342 -0.5702 -0.477 1.0124 1.8785 0.9079 0.099 2.3785 -0.0702 3.3785 2.3785 1.6511 -0.109 1.8439 3.8785 3.3785 3.9132 1.4432 -1.06 2.3577 3.3993 0.4921 2.1864 -1.2679 -1.8032 0.2842 1.9785 -2.219 -2.7542 1.0274 -2.9621 -1.1868 2.0685 1.2239 4.4985 3.6885 4.5331 -1.0936 -0.1125 2.0456 3.7114 0.0314 2.776 -0.8072 -1.6742 -0.3054 2.4392 -2.3479 -3.215 0.8985 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 8 8 8 4 4 6 6 7 7 8 10 10 12 12 13 16 17 19 20 20 21 21 22 24 25 26 27 28 29 30 31 9 11 8 9 10 13 11 12 16 17 19 18 22 18 23 24 25 26 27 23 28 29 30 31 32 32 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 700 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371E07B30000010000000000000000000000001600000003060C1800000000000C1D400001E0050000001AC0C819E0031B0D2C99000A803A6726400828029A70024089921A044F888207AC095B1842188608002C8CBF71C8BC0AE82000200001000000400040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-amino-5-(4-bromobenzoyl)-4-(1-naphthyl)-1H-pyrrol-3-yl]-phenyl-methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-amino-5-[(4-bromophenyl)-oxomethyl]-4-(1-naphthalenyl)-1H-pyrrol-3-yl]-phenylmethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-amino-5-(4-bromobenzoyl)-4-naphthalen-1-yl-1<I>H</I>-pyrrol-3-yl]-phenylmethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-amino-5-(4-bromobenzoyl)-4-naphthalen-1-yl-1H-pyrrol-3-yl]-phenylmethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-azanyl-5-(4-bromophenyl)carbonyl-4-naphthalen-1-yl-1H-pyrrol-3-yl]-phenyl-methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-amino-5-(4-bromobenzoyl)-4-(1-naphthyl)-1H-pyrrol-3-yl]-phenyl-methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H19BrN2O2/c29-20-15-13-19(14-16-20)27(33)25-23(22-12-6-10-17-7-4-5-11-21(17)22)24(28(30)31-25)26(32)18-8-2-1-3-9-18/h1-16,31H,30H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YJEFVHMOFWOTRU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 494.06299 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H19BrN2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(=O)C2=C(NC(=C2C3=CC=CC4=CC=CC=C43)C(=O)C5=CC=C(C=C5)Br)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(=O)C2=C(NC(=C2C3=CC=CC4=CC=CC=C43)C(=O)C5=CC=C(C=C5)Br)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 494.06299 33 0 0 0 0 0 0 0 1 -1