740387 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 8 7 7 7 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 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 19 19 20 20 21 21 22 18 5 6 7 8 9 29 17 18 10 11 15 23 24 16 25 26 13 14 12 18 13 27 14 28 17 19 30 31 32 33 34 35 36 37 20 21 38 22 39 22 40 41 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 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 6.2619 8.903 4.9889 4.6783 7.9244 9.2136 9.5708 5.9674 4.6783 7.6138 7.2566 3.732 6.6353 6.2781 10.1921 10.5493 3.732 5.2619 2.866 2.866 2 2 9.193 8.5998 9.0444 9.8021 8.0279 7.4492 4.5749 6.4427 5.864 10.32 10.7988 10.0643 10.6772 11.156 10.4215 2.866 2.866 1.4631 1.4631 -1.3684 1.2117 0.3868 -2.1732 1.0055 2.1622 0.4674 0.593 -0.5637 0.055 1.7498 -0.8684 -0.1513 1.5436 2.3684 0.6736 -1.8684 -1.3684 -0.3684 -2.3684 -0.8684 -1.8684 2.7819 2.2496 0.1398 -0.1079 -0.4065 2.3391 0.8483 -0.7406 2.005 1.7618 2.4963 2.9751 0.0669 0.8015 1.2803 0.2516 -2.9884 -0.5584 -2.1784 8 8 8 8 8 8 8 8 8 8 8 8 5 5 8 8 10 11 12 12 17 19 20 21 10 11 13 14 13 14 17 19 20 21 22 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 559 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 1 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 00000371E07B2000000000000000000000000000000100000000304000000000000040010000001E00100000000C08C1900432C083C00000A80325725400820000210200088800B864D8086022C091B1942008609000C8C9071000000000008000000000000001000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(diethylamino)anilino]indol-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(diethylamino)anilino]-2-indolone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(diethylamino)anilino]indol-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(diethylamino)anilino]indol-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[4-(diethylamino)phenyl]amino]indol-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(diethylamino)anilino]indol-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H19N3O/c1-3-21(4-2)14-11-9-13(10-12-14)19-17-15-7-5-6-8-16(15)20-18(17)22/h5-12H,3-4H2,1-2H3,(H,19,20,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UCLYYKBUUUEVLT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 293.152812238 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H19N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 293.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)C1=CC=C(C=C1)NC2=C3C=CC=CC3=NC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)C1=CC=C(C=C1)NC2=C3C=CC=CC3=NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 44.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 293.152812238 22 0 0 0 0 0 0 0 1 -1