44565097 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 9 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 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30 8 9 12 14 19 48 28 29 6 7 10 31 8 32 33 9 34 35 36 37 38 39 11 40 41 13 15 42 43 44 14 45 16 17 46 17 18 47 19 20 21 22 23 24 25 28 49 29 50 26 51 27 52 30 53 30 54 55 56 1 1 1 1 1 1 1 2 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 2 2 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 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 13.592 2.866 9.0084 9.9404 4.5981 3.732 4.5981 2.866 3.732 5.4641 6.3301 2 7.1962 8.0622 6.3301 8.0622 7.1962 9.0084 9.592 9.3191 10.592 10.2976 8.6512 11.092 11.092 12.092 12.092 10.6082 8.9619 12.592 4.5981 3.3335 4.1306 5.2087 4.8101 2.2554 2.654 4.1306 3.3335 5.0656 5.8626 2.31 1.4631 1.69 7.1962 5.7932 7.1962 9.201 10.7116 8.0445 10.782 10.782 12.402 12.402 11.2149 8.5478 -1.1311 -0.6311 -1.9358 2.5252 -1.6311 -2.1311 -0.6311 -1.6311 -0.1311 -2.1311 -1.6311 -0.1311 -2.1311 -1.6311 -0.6311 -0.6311 -0.1311 -0.3264 -1.1311 0.6241 -1.1311 0.8304 1.3684 -1.9971 -0.2651 -1.9971 -0.2651 1.7809 2.319 -1.1311 -2.2511 -2.6061 -2.6061 -0.7388 -0.0485 -1.5235 -2.2137 0.3438 0.3438 -2.6061 -2.6061 0.4058 0.1789 -0.6681 -2.7511 -0.3211 0.4889 -2.5252 0.3689 1.2406 -2.5341 0.2718 -2.5341 0.2718 1.9087 2.7804 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 11 11 13 14 15 16 16 18 20 20 21 21 22 23 24 25 26 27 14 19 28 29 13 15 14 16 17 17 18 19 22 23 24 25 28 29 26 27 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 534 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B01000000000000000000000000000001600000003C788100000000005801FC00001D00100000000D08C11E0C3EC0F3C99000A0033467440082802031022008D9203864980820E2C09191842008609000C8C8071080C00EC0000040000200008000008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-fluorophenyl)-6-[(1-methyl-4-piperidyl)methyl]-3-(4-pyridyl)-1H-indole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-fluorophenyl)-6-[(1-methyl-4-piperidinyl)methyl]-3-pyridin-4-yl-1H-indole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-fluorophenyl)-6-[(1-methylpiperidin-4-yl)methyl]-3-pyridin-4-yl-1<I>H</I>-indole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-fluorophenyl)-6-[(1-methylpiperidin-4-yl)methyl]-3-pyridin-4-yl-1H-indole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-fluorophenyl)-6-[(1-methylpiperidin-4-yl)methyl]-3-pyridin-4-yl-1H-indole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-fluorophenyl)-6-[(1-methyl-4-piperidyl)methyl]-3-(4-pyridyl)-1H-indole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H26FN3/c1-30-14-10-18(11-15-30)16-19-2-7-23-24(17-19)29-26(21-3-5-22(27)6-4-21)25(23)20-8-12-28-13-9-20/h2-9,12-13,17-18,29H,10-11,14-16H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GANUZQYHJCJDNI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 399.21107600 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H26FN3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 399.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC(CC1)CC2=CC3=C(C=C2)C(=C(N3)C4=CC=C(C=C4)F)C5=CC=NC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC(CC1)CC2=CC3=C(C=C2)C(=C(N3)C4=CC=C(C=C4)F)C5=CC=NC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 31.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 399.21107600 30 0 0 0 0 0 0 0 1 -1