55986403 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 9 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 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 16 16 17 18 18 19 20 20 21 21 21 22 22 23 23 24 25 26 26 27 27 28 28 29 29 30 17 15 8 9 33 11 18 40 15 20 42 7 8 10 9 12 14 13 15 31 32 16 21 34 17 35 19 36 37 38 39 26 27 19 22 23 41 24 25 43 44 45 24 46 25 47 48 49 28 50 29 51 30 52 30 53 54 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 11 4 16 21 34 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 2 7.5013 5.5443 11.0582 7.1441 5.5443 4.5981 6.1279 4.5981 5.855 11.3688 3.732 3.732 7.1279 6.8335 12.3473 2.866 10.0796 2.866 8.1226 10.701 9.4118 9.769 8.4333 8.7905 12.658 13.0152 13.6365 13.9937 14.3043 5.8344 5.2411 5.7369 10.7621 3.732 3.732 7.1279 7.7479 7.1279 11.4722 2.3291 6.7301 11.1624 10.2869 10.2395 9.6044 10.183 8.0192 8.5979 12.2439 12.8226 13.8291 14.4077 14.911 -1.3281 -1.111 -3.1329 1.4087 0.5838 -1.5234 -1.8281 -2.3281 -2.8281 -0.5729 2.3592 -1.3281 -3.3281 -2.3281 -0.3667 2.5655 -1.8281 1.2025 -2.8281 0.7901 3.1035 1.9468 0.252 1.7406 0.0458 3.516 1.8212 3.7222 2.0274 2.9779 0.0468 -0.4855 -3.7222 2.2314 -0.7081 -3.9481 -2.9481 -2.3281 -1.7081 0.9473 -3.1381 1.0453 3.5176 3.565 2.6895 2.5361 -0.2095 2.202 -0.5436 3.9774 1.2318 4.3115 1.5659 3.1058 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 7 7 9 11 12 13 16 16 17 18 18 20 20 22 23 26 27 28 29 8 9 7 8 9 12 13 21 17 19 26 27 19 22 23 24 25 24 25 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 559 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B21000000000000000000000000000001600000003060C000000000005801F400001F00100000000C28C19E0C32C0F2C99000A803257254008280202102200899A13864980820F2C09591842008609400C8C8071C89C09E80008000000200000001000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[4-(1-phenylethylamino)phenyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[4-(1-phenylethylamino)phenyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(5-fluoro-2-methyl-1<I>H</I>-indol-3-yl)-<I>N</I>-[4-(1-phenylethylamino)phenyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[4-(1-phenylethylamino)phenyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(5-fluoranyl-2-methyl-1H-indol-3-yl)-N-[4-(1-phenylethylamino)phenyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[4-(1-phenylethylamino)phenyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H24FN3O/c1-16(18-6-4-3-5-7-18)27-20-9-11-21(12-10-20)29-25(30)15-22-17(2)28-24-13-8-19(26)14-23(22)24/h3-14,16,27-28H,15H2,1-2H3,(H,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DCRLJVDZHAIEDB-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 2021.05.07 401.19034056 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H24FN3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=C(N1)C=CC(=C2)F)CC(=O)NC3=CC=C(C=C3)NC(C)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=C(N1)C=CC(=C2)F)CC(=O)NC3=CC=C(C=C3)NC(C)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 56.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.19034056 30 1 0 1 0 0 0 0 1 -1