53301736 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 8 8 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 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 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 12 12 13 13 15 16 16 17 17 18 19 19 20 20 21 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 32 33 33 34 14 15 9 11 35 14 21 41 11 44 45 7 8 9 10 13 11 14 15 12 16 17 19 18 36 20 22 37 18 38 39 23 40 25 26 24 42 43 23 46 47 27 28 29 48 30 49 32 50 33 51 31 52 31 53 54 34 55 34 56 57 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 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 53 54 55 56 57 6.8908 10.2994 7.909 5.6036 6.1294 8.2455 8.7454 7.2509 8.6521 9.6114 7.043 9.6114 7.8794 6.5817 9.6303 10.5053 8.7454 7.8794 10.5053 9.9393 4.9344 11.4114 11.4114 3.9563 9.2701 10.9174 3.6473 3.2872 9.5792 11.2264 10.5573 2.6691 2.309 2 7.9738 7.3424 10.4982 8.7454 7.3424 10.4982 5.412 5.4602 4.7022 6.0646 5.6278 11.9471 11.9471 8.6637 11.3323 4.0621 3.4788 9.1643 11.8329 10.7489 2.4775 1.8942 1.3936 2.1267 0.1587 -1.0457 0.9677 -0.9525 0.5369 1.403 0.4324 -0.3766 1.903 -0.5458 2.903 1.903 1.1756 -0.5845 1.3683 3.403 2.903 3.4377 -1.5355 1.7109 1.8822 2.9238 1.503 -2.2787 -1.7435 0.5519 2.2461 -3.2297 -2.6945 -3.4377 0.344 2.0382 1.0871 -1.6623 1.593 0.7484 4.023 3.213 4.0576 0.378 2.0394 2.2857 -1.5691 -0.5881 1.5701 3.2359 -2.1498 -1.2827 0.0911 2.8358 -3.6905 -2.8234 -4.0273 -0.2457 2.4989 0.9582 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 3 3 6 6 7 7 8 10 10 12 12 13 16 17 19 20 20 22 24 24 25 26 27 28 29 30 32 33 9 11 8 9 10 13 11 12 16 17 19 18 22 18 23 25 26 23 27 28 29 30 32 33 31 31 34 34 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 3 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 00000371E07B30000000000000000000000000000001600000003060C1800000000000C1D400001E00100000000C0CC19E0431B0D2C99000A803A7727400828029A700200899A1A844D888207AC0D5B1842188608602C8C9E71C8BC0AE80000200001000000000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-benzoyl-N-benzyl-4-(1-naphthyl)-1H-pyrrole-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-benzoyl-4-(1-naphthalenyl)-N-(phenylmethyl)-1H-pyrrole-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-benzoyl-<I>N</I>-benzyl-4-naphthalen-1-yl-1<I>H</I>-pyrrole-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-benzoyl-N-benzyl-4-naphthalen-1-yl-1H-pyrrole-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-4-naphthalen-1-yl-5-(phenylcarbonyl)-N-(phenylmethyl)-1H-pyrrole-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-benzoyl-N-benzyl-4-(1-naphthyl)-1H-pyrrole-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H23N3O2/c30-28-25(29(34)31-18-19-10-3-1-4-11-19)24(23-17-9-15-20-12-7-8-16-22(20)23)26(32-28)27(33)21-13-5-2-6-14-21/h1-17,32H,18,30H2,(H,31,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VLOLCDPEUPLGFI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.17902698 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H23N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CNC(=O)C2=C(NC(=C2C3=CC=CC4=CC=CC=C43)C(=O)C5=CC=CC=C5)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CNC(=O)C2=C(NC(=C2C3=CC=CC4=CC=CC=C43)C(=O)C5=CC=CC=C5)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.17902698 34 0 0 0 0 0 0 0 1 -1