5898 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 5 22 12 13 6 8 11 6 7 14 15 16 8 9 10 12 17 13 18 19 20 21 13 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 5 1 6 7 14 3 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 5.855 2 2 5.5443 5.5443 6.1279 4.5981 4.5981 3.732 3.732 5.855 2.866 2.866 5.1068 6.5888 6.5888 3.732 3.732 5.2656 6.0476 6.4443 6.4616 1.6913 0.9361 -1.0639 -0.8687 0.7408 -0.0639 0.4361 -0.5639 0.9361 -1.0639 -1.8192 0.4361 -0.5639 1.1802 -0.4787 0.3508 1.5561 -1.6839 -2.0118 -2.4085 -1.6266 1.8192 3 5 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 354 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723000000000000000000000000000000160000000200000000000000040000000001E00000800000C1CE180060200030002008802A45240008000002002000008010800480A140000810004500002C0009891420000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hydroxy-1-methyl-2,3-dihydroindole-5,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hydroxy-1-methyl-2,3-dihydroindole-5,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hydroxy-1-methyl-2,3-dihydroindole-5,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hydroxy-1-methyl-2,3-dihydroindole-5,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-3-oxidanyl-2,3-dihydroindole-5,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hydroxy-1-methyl-2,3-dihydroindole-5,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RPHLQSHHTJORHI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 179.058243149 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H9NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 179.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CC(C2=CC(=O)C(=O)C=C21)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CC(C2=CC(=O)C(=O)C=C21)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 57.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 179.058243149 13 1 0 1 0 0 0 0 1 -1