9818903 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 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 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 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 11 14 4 6 8 25 5 9 26 7 27 28 7 29 30 31 32 10 33 34 35 36 37 11 38 39 12 13 40 14 15 16 17 41 18 42 18 19 43 20 21 22 44 23 45 24 46 24 47 25 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 4 2 5 9 26 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 9.0084 12.092 2 12.6798 13.6308 12.6798 13.6308 11.092 12.3708 10.592 9.592 9.0084 8.0622 8.0622 7.1962 7.1962 6.3301 6.3301 5.4641 4.5981 5.4641 3.732 4.5981 3.732 2.866 12.0674 13.7598 14.2475 12.932 12.1429 14.2475 13.7598 10.5094 11.1997 11.7811 12.1792 12.9604 11.1746 10.4843 9.201 7.1962 7.1962 5.7932 4.5981 6.001 3.1951 4.5981 -0.9917 -1.053 2.813 -1.862 -1.553 -0.244 -0.553 -1.053 -2.813 -0.187 -0.187 0.6178 0.313 -0.687 0.813 -1.187 0.313 -0.687 0.813 0.313 1.813 0.813 2.313 1.813 2.313 -1.959 -2.1594 -1.4882 0.3224 0.066 -0.6178 0.0535 -1.265 -1.6636 -2.6215 -3.4027 -3.0046 0.0251 0.4236 1.2071 1.433 -1.807 -0.997 -0.307 2.123 0.503 2.933 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 11 12 13 13 14 15 16 17 19 19 20 21 22 23 11 14 9 12 13 14 15 16 17 18 18 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 490 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 0 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 00000371E07B200000000000000000000000000000016240000030600000000000004801F400001E00000000000C2CC198043206C30004409806A05200002208002420000888010E08C80CA63A84B51B863920A6C01188A98F98C8F08EE000020000080000C000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]benzofuran-5-yl]benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl]-5-benzofuranyl]benzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[2-[(2<I>R</I>)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[2-[(2R)-2-methylpyrrolidino]ethyl]benzofuran-5-yl]benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H22N2O/c1-16-3-2-11-24(16)12-10-21-14-20-13-19(8-9-22(20)25-21)18-6-4-17(15-23)5-7-18/h4-9,13-14,16H,2-3,10-12H2,1H3/t16-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KFHYZKCRXNRKRC-MRXNPFEDSA-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 2021.10.14 330.173213330 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H22N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCCN1CCC2=CC3=C(O2)C=CC(=C3)C4=CC=C(C=C4)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]1CCCN1CCC2=CC3=C(O2)C=CC(=C3)C4=CC=C(C=C4)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 40.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.173213330 25 1 1 0 0 0 0 0 1 -1