44142450 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 53 54 55 56 57 58 59 60 61 62 63 64 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 29 29 30 31 31 33 33 33 34 34 34 35 35 35 36 36 36 23 33 24 34 28 35 32 36 9 10 16 30 32 8 9 13 10 12 11 14 18 19 15 37 20 21 17 38 17 22 39 40 41 42 24 43 23 44 25 45 26 46 29 30 27 27 28 47 28 48 49 31 50 51 32 52 53 54 55 56 57 58 59 60 61 62 63 64 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 53 54 55 56 57 58 59 60 61 62 63 64 12.592 12.592 10.251 2.866 9.0084 3.732 9.0084 8.0622 9.592 8.0622 10.592 7.1962 9.3191 7.1962 6.3301 9.3191 6.3301 11.092 11.092 10.2976 8.6512 5.4641 12.092 12.092 10.6082 8.9619 12.592 9.9404 5.4641 4.5981 4.5981 3.732 13.592 13.592 9.5832 2 7.1962 7.1962 8.7297 9.5117 9.9084 5.7932 10.782 10.782 10.7116 8.0445 11.2149 8.5478 13.212 6.001 4.5981 4.5981 13.592 14.212 13.592 13.592 14.212 13.592 10.0447 9.1691 9.1217 1.69 1.4631 2.31 -0.0659 -3.53 2.8089 0.7021 -2.6027 -0.7979 -0.9932 -1.2979 -1.7979 -2.2979 -1.7979 -0.7979 -0.0427 -2.7979 -1.2979 -3.5532 -2.2979 -2.664 -0.9319 0.1635 0.7016 -0.7979 -0.9319 -2.664 1.1141 1.6521 -1.7979 1.8584 0.2021 -1.2979 0.7021 0.2021 -0.0659 -3.53 3.5532 0.2021 -0.1779 -3.4179 -3.7458 -4.1425 -3.3606 -2.6079 -3.2009 -0.395 -0.2979 0.5738 1.2419 2.1136 -1.7979 0.5121 -1.9179 1.3221 -0.6859 -0.0659 0.5541 -4.15 -3.53 -2.91 3.9672 4.0146 3.1391 0.739 -0.1079 -0.3349 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 8 10 11 11 12 13 13 14 15 18 19 20 21 22 22 23 24 25 26 29 31 9 10 30 32 8 9 10 12 14 18 19 15 20 21 17 17 24 23 25 26 29 30 27 27 28 28 31 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 674 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000001600000003C60C100000000005801FC00001E00000000000C0CC19E063EC6F30C1400A0033467440082882031222008D8203E6C980C27E2C4B19B84302865C015C8E807B0F0FC0EA8000308000200005000061000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-5-(6-methoxy-3-pyridyl)-1-methyl-indole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-methylindole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-5-(6-methoxypyridin-3-yl)-1-methylindole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-5-(6-methoxypyridin-3-yl)-1-methylindole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-5-(6-methoxypyridin-3-yl)-1-methyl-indole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-5-(6-methoxy-3-pyridyl)-1-methyl-indole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H28N2O4/c1-32-27-12-8-20(21-9-13-28(36-5)31-18-21)16-26(27)29(19-6-10-23(33-2)11-7-19)30(32)22-14-24(34-3)17-25(15-22)35-4/h6-18H,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IEFSAUKIIDJDJK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 480.20490738 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H28N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 480.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C=C(C=C2)C3=CN=C(C=C3)OC)C(=C1C4=CC(=CC(=C4)OC)OC)C5=CC=C(C=C5)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C=C(C=C2)C3=CN=C(C=C3)OC)C(=C1C4=CC(=CC(=C4)OC)OC)C5=CC=C(C=C5)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 480.20490738 36 0 0 0 0 0 0 0 1 -1