2742284 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 17 8 7 7 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 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 12 5 6 9 12 17 33 7 10 8 11 8 12 24 13 14 25 26 27 28 29 30 15 31 16 32 18 34 18 35 19 20 36 21 37 22 38 23 39 23 40 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 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 2.866 4.5981 4.232 2.866 4.5411 3.232 3.732 2.923 4.8198 5.4921 2.6443 3.732 4.4131 5.8144 5.0009 6.4021 2.866 5.9954 3.732 2 3.732 2 2.866 2.3334 5.3005 6.0818 5.6837 3.1459 2.2798 2.1427 3.7965 6.0665 2.3291 4.7487 7.0188 6.3598 4.269 1.4631 4.269 1.4631 -4.7852 -0.7852 2.2536 -0.7852 1.3026 2.2536 0.7148 1.3026 3.0626 0.9936 3.0626 -0.2852 3.9762 2.9581 4.7852 3.7671 -1.7852 4.6807 -2.2852 -2.2852 -3.2852 -3.2852 -3.7852 1.111 0.4039 0.802 1.5832 3.4271 3.5642 2.6982 4.041 2.3917 -0.4752 5.3516 3.7023 5.1823 -1.9752 -1.9752 -3.5952 -3.5952 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 6 7 9 9 13 14 15 16 17 17 19 20 21 22 5 6 7 8 8 13 14 15 16 18 18 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 402 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B200004000000000000000000000000016000000030600000000000000001D000001E02100000000C0A819E2032C093CC1000A803257254008280202507200898213066D80820FAC1D791842188609400C8C9C71C00000E00004000000000000000800000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-chlorophenyl)-2,5-dimethyl-1-phenyl-pyrrole-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-chlorophenyl)-2,5-dimethyl-1-phenyl-3-pyrrolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(4-chlorophenyl)-2,5-dimethyl-1-phenylpyrrole-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-chlorophenyl)-2,5-dimethyl-1-phenylpyrrole-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-chlorophenyl)-2,5-dimethyl-1-phenyl-pyrrole-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-chlorophenyl)-2,5-dimethyl-1-phenyl-pyrrole-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H17ClN2O/c1-13-12-18(14(2)22(13)17-6-4-3-5-7-17)19(23)21-16-10-8-15(20)9-11-16/h3-12H,1-2H3,(H,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GAWGTKRLBLJFBD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.1029409 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H17ClN2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(N1C2=CC=CC=C2)C)C(=O)NC3=CC=C(C=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(N1C2=CC=CC=C2)C)C(=O)NC3=CC=C(C=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 34 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.1029409 23 0 0 0 0 0 0 0 1 -1