5942398 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 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 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 6 6 6 7 7 8 8 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 19 19 20 20 22 22 23 23 24 24 25 10 21 6 7 10 18 19 38 18 21 11 12 26 8 13 9 14 10 15 27 28 29 30 31 32 16 33 17 34 18 35 17 36 37 20 22 21 23 24 39 25 40 25 41 42 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 9 8 10 15 35 18 2 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 6.6229 4.666 8.339 4.666 5.5321 8.7426 8.8397 8.1719 7.2641 7.3672 9.7367 8.152 9.8183 8.4826 6.3981 10.1289 9.4611 5.5321 3.8 3.8 4.666 2.9061 2.9061 2 2 9.1087 9.8036 10.3531 9.6698 8.6523 7.7858 7.6516 10.2323 8.0685 6.3981 10.7356 9.6537 4.666 2.9132 2.9132 1.4643 1.4643 0.9776 1.821 0.5189 -1.179 0.321 1.4339 -0.3398 -1.0841 -0.679 0.3097 1.5418 2.2408 -0.546 -2.0346 -1.179 -1.4966 -2.2408 -0.679 -0.679 0.321 0.821 -1.2137 0.8557 -0.6998 0.3418 0.9335 0.9255 1.6088 2.1582 2.607 2.7412 1.8747 -0.0846 -2.4961 -1.799 -1.6244 -2.8302 -1.799 -1.8336 1.4756 -1.0119 0.6539 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 7 8 13 14 16 19 19 20 20 22 23 24 18 19 18 21 8 13 14 16 17 17 20 22 21 23 24 25 25 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 637 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000000000000000000000000000000160000000306080000000000058814000001E00100000000C28C1980433C083C00000A802277274008200012502000988011864D808203AC0DD91842188609600C8C9C71C88808E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(Z)-(1-isopropyl-2-oxo-indolin-3-ylidene)methyl]-1H-quinazolin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(Z)-(2-oxo-1-propan-2-yl-3-indolylidene)methyl]-1H-quinazolin-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(<I>Z</I>)-(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]-1<I>H</I>-quinazolin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(Z)-(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]-1H-quinazolin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(Z)-(2-oxidanylidene-1-propan-2-yl-indol-3-ylidene)methyl]-1H-quinazolin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(Z)-(1-isopropyl-2-keto-indolin-3-ylidene)methyl]-1H-quinazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H17N3O2/c1-12(2)23-17-10-6-4-7-13(17)15(20(23)25)11-18-21-16-9-5-3-8-14(16)19(24)22-18/h3-12H,1-2H3,(H,21,22,24)/b15-11- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XDTYJOWCVORNRC-PTNGSMBKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.132076794 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H17N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1C2=CC=CC=C2C(=CC3=NC(=O)C4=CC=CC=C4N3)C1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1C2=CC=CC=C2/C(=C/C3=NC(=O)C4=CC=CC=C4N3)/C1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 61.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.132076794 25 0 0 0 1 1 0 0 1 -1