44565045 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 8 7 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 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 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 31 30 19 49 10 11 13 16 21 48 23 31 29 31 8 9 12 32 10 33 34 11 35 36 37 38 39 40 14 15 19 41 42 16 43 18 44 17 18 20 45 46 47 21 23 22 24 25 26 27 50 28 51 29 52 30 53 30 54 55 56 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 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 14.995 2.5369 5.135 10.4114 11.7005 11.3433 6.8671 6.001 6.8671 5.135 6.001 7.7331 4.269 8.5991 7.7331 9.4651 9.4651 8.5991 3.403 10.4114 10.995 11.995 10.722 12.495 12.495 10.0542 13.495 13.495 10.3648 13.995 12.0112 7.404 6.3996 5.6025 7.0791 7.4776 4.923 4.5244 5.6025 6.3996 3.8705 4.6675 8.5991 7.1962 8.5991 3.8015 3.0044 10.604 2 12.185 12.185 9.4475 13.805 13.805 9.9508 12.6179 -0.5781 -3.0782 -2.5782 -1.3829 1.3833 3.0782 -1.5782 -1.0782 -2.5782 -1.5782 -3.0782 -1.0782 -3.0782 -1.5782 -0.0781 -1.0782 -0.0781 0.4219 -2.5782 0.2266 -0.5781 -0.5781 1.1771 0.2879 -1.4442 1.9214 0.2879 -1.4442 2.8719 -0.5781 2.3338 -1.8882 -0.6032 -0.6032 -3.1608 -2.4705 -0.9955 -1.6858 -3.5531 -3.5531 -3.5531 -3.5531 -2.1982 0.2319 1.0418 -2.1032 -2.1032 -1.9722 -2.7682 0.8248 -1.9811 1.7936 0.8248 -1.9811 3.3334 2.4617 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 12 12 14 15 16 17 17 20 22 22 23 24 25 26 27 28 16 21 23 31 29 31 14 15 16 18 17 18 20 21 24 25 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 564 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA1000000000000000000000000000001600000003C788100000000005801FC00001F00100800000D08E19E0E3DD0F7C99200A003346764008280293102A009D9203864988A38E2C0D9D1842408689002D8C8271080C00EC0000040000200008000008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-(4-fluorophenyl)-3-pyrimidin-4-yl-1H-indol-6-yl]-1-piperidyl]ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-(4-fluorophenyl)-3-(4-pyrimidinyl)-1H-indol-6-yl]-1-piperidinyl]ethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-(4-fluorophenyl)-3-pyrimidin-4-yl-1<I>H</I>-indol-6-yl]piperidin-1-yl]ethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-(4-fluorophenyl)-3-pyrimidin-4-yl-1H-indol-6-yl]piperidin-1-yl]ethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-(4-fluorophenyl)-3-pyrimidin-4-yl-1H-indol-6-yl]piperidin-1-yl]ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-(4-fluorophenyl)-3-(4-pyrimidyl)-1H-indol-6-yl]piperidino]ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H25FN4O/c26-20-4-1-18(2-5-20)25-24(22-7-10-27-16-28-22)21-6-3-19(15-23(21)29-25)17-8-11-30(12-9-17)13-14-31/h1-7,10,15-17,29,31H,8-9,11-14H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BCYXFERZFSAFEC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.20123960 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H25FN4O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1C2=CC3=C(C=C2)C(=C(N3)C4=CC=C(C=C4)F)C5=NC=NC=C5)CCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1C2=CC3=C(C=C2)C(=C(N3)C4=CC=C(C=C4)F)C5=NC=NC=C5)CCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.20123960 31 0 0 0 0 0 0 0 1 -1