45284400 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 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 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 17 18 18 18 20 21 21 22 22 23 23 24 24 25 26 26 27 28 28 28 16 19 20 8 9 16 10 11 20 12 14 19 17 18 24 10 29 30 11 31 32 33 34 35 36 13 37 38 15 39 40 15 21 22 17 23 19 41 42 28 26 43 27 44 25 45 25 46 47 27 48 49 50 51 52 2 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 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 7.9314 4.3211 11.8009 8.9519 10.7804 4.6783 6.2781 9.0582 9.7599 9.9724 10.6742 5.2619 4.6783 3.732 3.732 8.0377 7.2297 5.9674 4.9889 11.6947 2.866 2.866 7.2314 5.6917 6.2809 2 2 12.5027 8.4396 8.9092 10.1057 9.3132 9.6266 10.4192 11.2927 10.8231 5.7227 5.7227 5.2156 4.4272 6.5812 5.988 2.866 2.866 7.7336 5.0717 6.0903 1.4631 1.4631 12.868 13.0036 12.1374 0.4867 -0.377 -3.1226 -0.9128 -1.7231 1.3178 -0.7894 -1.9071 -0.3236 -2.3123 -0.7287 2.1226 2.9273 1.6226 2.6226 -0.5076 -1.0968 0.1611 0.3673 -2.1282 1.1226 3.1226 -2.0968 -1.5995 -2.4074 1.6226 2.6226 -1.539 -1.8649 -2.509 0.191 0.1063 -2.8269 -2.7422 -0.7709 -0.1269 1.7078 2.5373 3.2365 3.4942 0.2484 0.7808 0.5026 3.7426 -2.4604 -1.6005 -2.9974 1.3126 2.9326 -2.04 -1.1738 -1.0381 8 8 8 8 8 8 8 8 8 8 8 7 7 14 14 15 17 21 22 23 24 26 17 24 15 21 22 23 26 27 25 25 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 617 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371E07BB000000000000000000000000000000162C000003C400000000000005801C000001E00000000000C08C19E043EC0930C1000A8033577540082802037022008D821B864D80860F2C095B1942108608600C8C9871881800E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(4-acetylpiperazine-1-carbonyl)pyrrol-1-yl]-1-indolin-1-yl-ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[(4-acetyl-1-piperazinyl)-oxomethyl]-1-pyrrolyl]-1-(2,3-dihydroindol-1-yl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(4-acetylpiperazine-1-carbonyl)pyrrol-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(4-acetylpiperazine-1-carbonyl)pyrrol-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,3-dihydroindol-1-yl)-2-[2-(4-ethanoylpiperazin-1-yl)carbonylpyrrol-1-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(4-acetylpiperazine-1-carbonyl)pyrrol-1-yl]-1-indolin-1-yl-ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H24N4O3/c1-16(26)22-11-13-23(14-12-22)21(28)19-7-4-9-24(19)15-20(27)25-10-8-17-5-2-3-6-18(17)25/h2-7,9H,8,10-15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QFGXPBVJNMLRMP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.18484064 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H24N4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N1CCN(CC1)C(=O)C2=CC=CN2CC(=O)N3CCC4=CC=CC=C43 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N1CCN(CC1)C(=O)C2=CC=CN2CC(=O)N3CCC4=CC=CC=C43 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.18484064 28 0 0 0 0 0 0 0 1 -1