4469805 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 8 8 8 8 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 2 2 3 4 5 5 5 6 6 6 7 7 8 9 10 10 11 12 13 13 13 14 14 14 15 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 10 17 15 20 11 12 8 9 14 7 9 10 8 11 12 13 24 25 15 16 26 27 28 29 30 31 16 32 18 19 21 33 22 34 35 36 37 23 38 23 39 40 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 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 7.6995 2.866 4.5981 4.5981 6.4103 6.4103 5.4641 5.4641 6.9939 6.721 4.5981 4.5981 7.9939 6.721 3.732 3.732 8.0102 7.3423 8.9887 2 7.653 9.2993 8.6315 6.7004 6.1072 7.9939 8.6139 7.9939 6.1317 6.9136 7.3103 3.1951 6.7356 9.4027 1.69 1.4631 2.31 7.2389 9.906 8.8241 0.555 -0.4065 0.5935 -3.4065 -2.2112 -0.6018 -0.9065 -1.9065 -1.4065 0.3487 -0.4065 -2.4065 -1.4065 -3.1618 -0.9065 -1.9065 1.5055 2.2498 1.7117 -0.9065 3.2003 2.6622 3.4065 0.9684 0.4361 -2.0265 -1.4065 -0.7865 -3.3544 -3.7511 -2.9692 -2.2165 2.1219 1.2502 -0.3696 -1.2165 -1.4434 3.6618 2.7901 3.9958 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 17 17 18 19 21 22 8 9 7 9 8 18 19 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 509 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A380000000000000000000000000000016000000030400000000000004001C000001E00000000000C0CA19E063286930C1400A803A472440282882027202008D821FE4CD80C267AC4B5BF8639A8E6C011C8E9C7BFFD0B1E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H17NO4/c1-11-13(10-23-12-7-5-4-6-8-12)16-17(19(11)2)14(20)9-15(22-3)18(16)21/h4-9H,10H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JRPJCFILHCLEJI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 311.11575802 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H17NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 311.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=C(N1C)C(=O)C=C(C2=O)OC)COC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=C(N1C)C(=O)C=C(C2=O)OC)COC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 57.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 311.11575802 23 0 0 0 0 0 0 0 1 -1