70679542 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 59 60 61 62 63 64 65 66 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 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 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 14 14 14 15 16 16 17 17 18 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 28 29 29 29 30 30 31 31 33 33 34 34 35 36 36 36 13 15 32 36 10 12 37 13 14 44 12 47 48 19 28 29 9 10 11 12 13 15 16 17 18 38 39 23 20 40 21 41 22 42 43 20 21 45 46 24 25 26 27 30 49 31 50 33 51 34 52 53 54 55 56 57 58 32 59 32 60 35 61 35 62 63 64 65 66 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 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 59 60 61 62 63 64 65 66 8.1654 4.2294 14.1991 5.6974 8.7006 7.2852 6.1974 6.1974 7.0064 5.3884 6.1974 6.6974 7.9575 9.6517 4.4374 7.0634 5.3314 10.3948 6.1974 7.0634 5.3314 11.3459 3.6942 11.5538 12.089 3.9021 2.7431 5.3314 7.0634 12.5049 13.0401 13.248 3.159 2 2.2079 14.9422 5.333 9.3606 10.1403 7.6004 4.7945 10.6859 9.9063 8.5717 7.6004 4.7945 7.033 7.9018 11.0931 11.9601 4.4918 2.6142 5.0214 4.7945 5.6414 6.7534 7.6004 7.3734 12.6338 13.5008 3.2879 1.4103 1.7472 15.3571 15.403 14.5273 0.0935 0.0935 0.8648 2.3317 1.7408 3.1407 -3.2071 0.7929 1.3807 1.3807 -0.2071 2.3317 1.0716 1.4318 1.0716 -0.7071 -0.7071 2.1009 -2.2071 -1.7071 -1.7071 1.7919 1.7408 0.8137 2.461 2.7189 1.4318 -3.7071 -3.7071 0.5047 2.152 1.1738 3.388 2.1009 3.079 1.534 2.8333 0.8843 1.05 -0.3971 -0.3971 2.6483 2.4826 2.3472 -2.0171 -2.0171 3.7071 3.0759 0.3989 3.0674 2.9105 0.8253 -3.1702 -4.0171 -4.2441 -4.2441 -4.0171 -3.1702 -0.1017 2.5668 3.9945 1.9093 3.4939 1.0732 1.9488 1.9947 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 8 8 9 11 11 16 17 19 19 22 22 23 23 24 25 26 27 30 31 33 34 10 12 9 10 12 16 17 20 21 20 21 24 25 26 27 30 31 33 34 32 32 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 709 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000001600000003060C000000000000001D400001E00100000000C0CC19E0633F693C99400A803A7727400828829A722200899A1AE6CD88C267AC4F5BB8431A864D613C8E9E79CCBC0AEA8000000000000005000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-5-benzoyl-4-[4-(dimethylamino)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1H-pyrrole-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-5-benzoyl-4-[4-(dimethylamino)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1H-pyrrole-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-5-benzoyl-4-[4-(dimethylamino)phenyl]-<I>N</I>-[2-(4-methoxyphenyl)ethyl]-1<I>H</I>-pyrrole-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-5-benzoyl-4-[4-(dimethylamino)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1H-pyrrole-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-azanyl-4-[4-(dimethylamino)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-5-(phenylcarbonyl)-1H-pyrrole-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-5-benzoyl-4-[4-(dimethylamino)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1H-pyrrole-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H30N4O3/c1-33(2)22-13-11-20(12-14-22)24-25(28(30)32-26(24)27(34)21-7-5-4-6-8-21)29(35)31-18-17-19-9-15-23(36-3)16-10-19/h4-16,32H,17-18,30H2,1-3H3,(H,31,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WFXITBYOIVHLIF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 482.23179083 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H30N4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 482.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)C2=C(NC(=C2C(=O)NCCC3=CC=C(C=C3)OC)N)C(=O)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)C2=C(NC(=C2C(=O)NCCC3=CC=C(C=C3)OC)N)C(=O)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 100 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 482.23179083 36 0 0 0 0 0 0 0 1 -1