70044025 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 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 27 28 28 28 29 29 29 25 28 26 29 5 7 9 17 18 48 6 30 31 11 14 32 8 33 34 10 35 36 13 37 38 12 39 40 13 41 15 42 43 44 19 20 16 18 17 21 22 45 23 46 24 47 25 49 26 50 27 51 27 52 26 53 54 55 56 57 58 59 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 2 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 6 5 11 14 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 2 2 8.4333 5.5443 9.4118 9.7225 8.1226 7.1441 7.7654 6.8335 9.0546 5.855 8.0761 10.701 5.5443 4.5981 4.5981 6.1279 11.3688 11.0116 3.732 3.732 12.3473 11.9901 2.866 2.866 12.658 2 2 9.4324 10.0256 10.1365 8.1432 8.7364 7.1236 6.5303 7.2185 7.3829 6.854 7.4473 9.2472 5.8344 5.2411 7.662 6.7479 11.1762 10.5976 5.7369 3.732 3.732 12.7614 12.1827 13.2647 2.62 2 1.38 1.38 2 2.62 -1.2942 -3.2942 1.7745 -3.099 1.9807 2.9313 0.824 0.6178 2.5188 -0.3327 3.6756 -0.539 3.4693 3.1375 -1.4895 -1.7942 -2.7942 -2.2942 2.3932 4.088 -1.2942 -3.2942 2.5994 4.2942 -1.7942 -2.7942 3.5499 -0.2942 -4.2942 1.3611 1.8934 2.4698 0.2043 0.7366 1.2374 0.7051 2.8108 2.0309 -0.9524 -0.4201 4.2649 0.0807 -0.4516 3.9308 -2.2942 1.8038 4.5495 -3.6883 -0.6742 -3.9142 2.1379 4.8835 3.6778 -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 6 14 14 15 15 16 16 17 19 20 21 22 23 24 25 17 18 14 19 20 16 18 17 21 22 23 24 25 26 27 27 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 519 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 00000371E07B300000000000000000000000000000016000000030608000000000005801F400001E00100000000D0CC19E063EC6F3C99400A0033467440082882031222008D9A03EEC980D26E2C4B19B84302A66D019CAE807B0D0F30EA0400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,6-dimethoxy-3-[4-(3-phenyl-3,6-dihydro-2H-pyridin-1-yl)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-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,6-dimethoxy-3-[4-(3-phenyl-3,6-dihydro-2<I>H</I>-pyridin-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-phenyl-3,6-dihydro-2H-pyridin-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-phenyl-3,6-dihydro-2H-pyridin-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-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H30N2O2/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/h3-5,8-10,12,15-17,21,26H,6-7,11,13-14,18H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PXNCKFXZGPSYTE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.230728204 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H30N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=CN2)CCCCN3CC=CC(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)CCCCN3CC=CC(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 2021.05.07 390.230728204 29 1 0 1 0 0 0 0 1 -1