70045039 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 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 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 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 25 25 26 28 28 28 29 29 29 26 28 27 29 6 9 10 21 22 53 6 7 11 30 31 32 8 33 34 9 37 38 35 36 12 39 40 15 16 13 41 42 14 43 44 17 45 46 19 47 20 48 18 21 22 24 23 49 23 50 51 25 52 26 54 27 55 27 56 57 58 59 60 61 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 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 5 6 7 11 30 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 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 4.5981 11.9901 12.3473 6.1279 4.5981 12.658 3.732 3.732 2.866 2.866 2 2 10.1365 9.4324 10.0256 9.581 8.8234 7.2185 7.3829 8.0556 7.4623 8.1432 8.7364 7.1236 6.5303 6.854 7.4473 5.8344 5.2411 10.5976 11.1762 12.1827 12.7614 6.7479 13.2647 5.7369 3.732 3.732 2.62 2 1.38 1.38 2 2.62 -1.2942 -3.2942 1.7745 -3.099 2.9313 1.9807 3.6756 3.4693 2.5188 0.824 3.1375 0.6178 -0.3327 -0.539 4.088 2.3932 -1.4895 -1.7942 4.2942 2.5994 -2.2942 -2.7942 3.5499 -1.2942 -3.2942 -1.7942 -2.7942 -0.2942 -4.2942 2.4698 1.3611 1.8934 4.0032 4.2508 2.8108 2.0309 4.089 3.5567 0.2043 0.7366 1.2374 0.7051 -0.9524 -0.4201 0.0807 -0.4516 4.5495 1.8038 4.8835 2.1379 -2.2942 3.6778 -3.6883 -0.6742 -3.9142 -0.2942 0.3258 -0.2942 -4.2942 -4.9142 -4.2942 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 11 11 15 16 17 17 18 18 19 20 22 24 25 26 21 22 11 15 16 19 20 18 21 22 24 23 23 25 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 481 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 8 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-phenyl-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-phenyl-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-phenylpiperidin-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-phenylpiperidin-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-phenylpiperidin-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-phenylpiperidino)butyl]-1H-indole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H32N2O2/c1-28-24-15-22-20(17-26-23(22)16-25(24)29-2)11-6-7-13-27-14-8-12-21(18-27)19-9-4-3-5-10-19/h3-5,9-10,15-17,21,26H,6-8,11-14,18H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CLZBCYFUOCATRN-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 2021.05.07 392.246378268 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H32N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=CN2)CCCCN3CCCC(C3)C4=CC=CC=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=CN2)CCCCN3CCCC(C3)C4=CC=CC=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.246378268 29 1 0 1 0 0 0 0 1 -1