55869671 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 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 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 16 17 18 19 19 20 20 21 21 22 22 23 23 23 24 25 25 26 27 27 28 28 29 29 30 30 31 31 32 13 17 7 8 11 9 10 17 12 13 15 18 23 25 9 33 34 10 35 36 37 38 39 40 13 41 42 14 43 44 16 45 46 16 19 20 18 21 22 47 24 48 26 49 24 50 27 51 52 53 26 54 55 28 29 30 56 31 57 32 58 32 59 60 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 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 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 58 59 60 4.3211 6.5422 6.2781 6.8994 4.6783 8.9306 7.2566 5.6103 7.5673 5.9209 5.9674 5.2619 4.9889 4.6783 3.732 3.732 7.2101 8.1886 2.866 2.866 8.5969 2 8.8243 2 9.7975 9.5912 9.6323 9.5261 10.5466 10.3341 11.3546 11.2483 7.8704 7.2772 5.2277 5.0633 7.9498 8.1142 5.3071 5.9004 6.5812 5.988 5.7227 5.7227 5.2156 4.4272 2.866 2.866 8.2878 1.4631 8.5516 8.2286 1.4631 10.3634 10.0069 8.9593 10.6125 10.2682 11.9214 11.7493 0.4418 -3.5666 0.0293 -1.8717 2.1366 -2.358 -0.1769 -0.715 -1.1274 -1.6655 0.9798 2.9413 1.186 3.746 2.4413 3.4413 -2.8222 -3.0285 1.9413 3.9413 -3.9413 2.4413 -1.3637 3.4413 -2.8566 -3.8351 -0.7745 0.2198 -1.1797 0.809 -0.5905 0.4038 -0.0896 0.4428 -0.2271 -1.007 -1.6153 -0.8354 -1.7529 -2.2852 1.0672 1.5995 2.5266 3.356 4.0553 4.3129 1.3213 4.5613 -4.4788 2.1313 -0.8069 -1.5356 3.7513 -2.6034 -4.2951 0.471 -1.7962 1.4255 -0.8417 0.7691 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 15 15 16 18 19 20 21 22 25 27 27 28 29 30 31 18 25 16 19 20 21 22 24 26 24 26 28 29 30 31 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 656 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 0 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 00000371E07BB000000000000000000000000000000162C000003C608000000000005801D000001E00000000000C08C19E043CC0930C1000A8033577540082802037022008D821B864D80860F2C095B1942108608600C8C9871881800E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1-benzylpyrrole-2-carbonyl)piperazin-1-yl]-1-indolin-1-yl-ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2,3-dihydroindol-1-yl)-2-[4-[oxo-[1-(phenylmethyl)-2-pyrrolyl]methyl]-1-piperazinyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1-benzylpyrrole-2-carbonyl)piperazin-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1-benzylpyrrole-2-carbonyl)piperazin-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2,3-dihydroindol-1-yl)-2-[4-[1-(phenylmethyl)pyrrol-2-yl]carbonylpiperazin-1-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1-benzylpyrrole-2-carbonyl)piperazino]-1-indolin-1-yl-ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H28N4O2/c31-25(30-14-12-22-9-4-5-10-23(22)30)20-27-15-17-28(18-16-27)26(32)24-11-6-13-29(24)19-21-7-2-1-3-8-21/h1-11,13H,12,14-20H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZJSVXYJURIDRHQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.22122615 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H28N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(C2=CC=CC=C21)C(=O)CN3CCN(CC3)C(=O)C4=CC=CN4CC5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(C2=CC=CC=C21)C(=O)CN3CCN(CC3)C(=O)C4=CC=CN4CC5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 48.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.22122615 32 0 0 0 0 0 0 0 1 -1