70046570 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 65 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 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 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 24 25 25 26 26 27 29 29 29 30 30 30 31 31 31 19 29 27 30 28 31 7 10 11 23 24 54 7 8 12 32 33 34 9 35 36 10 37 38 39 40 13 41 42 16 17 14 43 44 15 45 46 18 47 48 19 49 20 50 21 23 22 22 51 24 25 52 53 26 27 55 28 56 28 57 58 59 60 61 62 63 64 65 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 6 7 8 12 32 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 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 65 12.3008 2 2 8.4333 5.5443 9.7225 9.4118 9.0546 8.0761 7.7654 8.1226 10.701 7.1441 6.8335 5.855 11.0116 11.3688 5.5443 11.9901 12.3473 4.5981 12.658 6.1279 4.5981 3.732 3.732 2.866 2.866 13.2793 2 2 10.1365 9.4324 10.0256 9.581 8.8234 8.0556 7.4623 7.2185 7.3829 8.1432 8.7364 7.1236 6.5303 6.854 7.4473 5.8344 5.2411 10.5976 11.1762 12.7614 13.2647 6.7479 5.7369 3.732 3.732 13.4072 13.886 13.1515 2.62 2 1.38 1.38 2 2.62 4.6664 -1.8726 -3.8726 1.1962 -3.6773 2.3529 1.4024 3.0972 2.891 1.9404 0.2456 2.5591 0.0394 -0.9111 -1.1173 3.5096 1.8148 -2.0678 3.7158 2.021 -2.3726 2.9715 -2.8726 -3.3726 -1.8726 -3.8726 -2.3726 -3.3726 4.8726 -0.8726 -4.8726 1.8914 0.7827 1.315 3.4248 3.6724 3.5106 2.9783 2.2325 1.4525 -0.374 0.1583 0.6591 0.1268 -1.5308 -0.9985 -0.4977 -1.03 3.9711 1.2255 1.5596 3.0994 -2.8726 -4.2666 -1.2526 -4.4926 4.2659 5.0004 5.4793 -0.8726 -0.2526 -0.8726 -4.8726 -5.4926 -4.8726 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 12 12 16 17 18 18 19 20 21 21 24 25 26 27 23 24 12 16 17 19 20 21 23 22 22 24 25 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 533 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B30000000000000000000000000000001600000003C608000000000005801F400001E00100000000D0CC19E063EC6F3C99400A0033467440082882031222008D9A03EEC980D26E2C4B19B84302A66D019CAE807B0D0F30EA0400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,6-dimethoxy-3-[4-[3-(3-methoxyphenyl)-1-piperidyl]butyl]-1H-indole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,6-dimethoxy-3-[4-[3-(3-methoxyphenyl)-1-piperidinyl]butyl]-1H-indole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,6-dimethoxy-3-[4-[3-(3-methoxyphenyl)piperidin-1-yl]butyl]-1<I>H</I>-indole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,6-dimethoxy-3-[4-[3-(3-methoxyphenyl)piperidin-1-yl]butyl]-1H-indole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,6-dimethoxy-3-[4-[3-(3-methoxyphenyl)piperidin-1-yl]butyl]-1H-indole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,6-dimethoxy-3-[4-[3-(3-methoxyphenyl)piperidino]butyl]-1H-indole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H34N2O3/c1-29-22-11-6-9-19(14-22)21-10-7-13-28(18-21)12-5-4-8-20-17-27-24-16-26(31-3)25(30-2)15-23(20)24/h6,9,11,14-17,21,27H,4-5,7-8,10,12-13,18H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UAPMYQCKVDPFKQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.25694295 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H34N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1)C2CCCN(C2)CCCCC3=CNC4=CC(=C(C=C43)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1)C2CCCN(C2)CCCCC3=CNC4=CC(=C(C=C43)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 46.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.25694295 31 1 0 1 0 0 0 0 1 -1