68091385 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 66 8 8 7 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 25 25 26 26 27 27 28 28 29 30 30 30 31 31 31 23 30 24 31 6 9 10 13 15 16 11 12 19 7 32 33 8 34 35 13 14 11 36 37 12 38 39 40 41 42 43 17 15 18 20 21 22 44 45 46 47 23 48 25 26 24 49 50 51 52 53 54 55 24 27 56 28 57 29 58 29 59 60 61 62 63 64 65 66 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 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 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 65 66 2 2 7.1441 5.5443 7.7654 6.8335 5.855 5.5443 8.1226 6.4763 8.4333 6.787 6.1279 4.5981 4.5981 5.855 7.1279 3.732 8.0761 3.732 6.8335 5.1871 2.866 2.866 9.0546 7.4083 9.3653 7.7189 8.6974 2 2 6.854 7.4473 5.8344 5.2411 8.1432 8.7364 5.9294 6.0937 8.9802 8.8158 6.7664 6.1731 6.269 7.1279 7.7479 7.1279 3.732 3.732 6.7056 7.4401 6.9613 4.7256 4.773 5.6486 9.4687 6.8016 9.972 7.3049 8.89 2.62 2 1.38 1.38 2 2.62 -1.5825 -3.5825 0.3295 -3.3872 2.2305 -0.621 -0.8273 -1.7778 0.5357 1.0738 1.4862 2.0243 -2.5825 -2.0825 -3.0825 -4.3378 -2.5825 -1.5825 3.181 -3.5825 -4.544 -5.0821 -2.0825 -3.0825 3.3872 3.9253 4.3378 4.8758 5.0821 -0.5825 -4.5825 -1.2407 -0.7084 -0.2076 -0.7399 -0.084 0.4483 1.3658 0.5859 1.1942 1.9741 2.6439 2.1116 -3.8763 -3.2025 -2.5825 -1.9625 -0.9625 -4.2025 -5.1507 -4.6718 -3.9373 -4.668 -5.5435 -5.4961 2.9258 3.7975 4.4656 5.3373 5.6714 -0.5825 0.0375 -0.5825 -4.5825 -5.2025 -4.5825 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 8 8 14 14 15 18 19 19 20 23 25 26 27 28 13 15 13 14 15 18 20 23 25 26 24 24 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 545 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B30000000000000000000000000000001600000003C608000000000005801F400001E00000000000C2CC19E0632C6F30C1400A0032462440082882021222008D8203EEC980D66E2C4B19B94302A66C019CAE807B0D0F30EA0400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-isopropyl-5,6-dimethoxy-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]indole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,6-dimethoxy-2-methyl-3-[2-(4-phenyl-1-piperazinyl)ethyl]-1-propan-2-ylindole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,6-dimethoxy-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1-propan-2-ylindole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,6-dimethoxy-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1-propan-2-ylindole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,6-dimethoxy-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1-propan-2-yl-indole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-isopropyl-5,6-dimethoxy-2-methyl-3-[2-(4-phenylpiperazino)ethyl]indole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H35N3O2/c1-19(2)29-20(3)22(23-17-25(30-4)26(31-5)18-24(23)29)11-12-27-13-15-28(16-14-27)21-9-7-6-8-10-21/h6-10,17-19H,11-16H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CTPLVPWIDWYWKV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 421.27292737 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H35N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 421.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=CC(=C(C=C2N1C(C)C)OC)OC)CCN3CCN(CC3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=CC(=C(C=C2N1C(C)C)OC)OC)CCN3CCN(CC3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 421.27292737 31 0 0 0 0 0 0 0 1 -1