26586 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 8 7 7 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 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 15 17 4 7 10 11 12 35 5 8 24 6 25 26 7 27 28 29 30 9 11 12 13 31 32 33 34 14 15 36 16 37 16 38 18 39 40 19 20 21 41 22 42 23 43 23 44 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 4 2 5 8 24 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 5.4641 8.7327 9.0084 9.3191 10.2706 10.2724 9.3219 9.0084 8.0622 7.7327 9.592 8.0622 7.1962 7.1962 6.3301 6.3301 4.5981 3.732 3.732 2.866 2.866 2 2 9.9191 10.3985 10.8874 10.8889 10.4023 9.575 8.7855 7.7338 7.1127 7.7316 10.212 9.201 7.1962 7.1962 5.7932 4.1996 4.9966 4.269 2.866 2.866 1.4631 1.4631 0.0104 1.5757 -1.7944 0.7656 1.073 2.073 2.3837 -0.1849 -0.4896 1.5774 -0.9896 -1.4896 0.0104 -1.9896 -0.4896 -1.4896 -0.4896 0.0104 1.0104 -0.4896 1.5104 0.0104 1.0104 0.1636 0.4663 1.1368 2.0071 2.6792 2.9496 2.6946 2.1974 1.5785 0.9574 -0.9896 -2.3837 0.6304 -2.6096 -1.7996 -0.9646 -0.9646 1.3204 -1.1096 2.1304 -0.2996 1.3204 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 8 8 9 9 12 13 14 15 18 18 19 20 21 22 11 12 24 9 11 12 13 14 15 16 16 19 20 21 22 23 23 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 382 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07B2000000000000000000000000000000162C0000030600000000000005801F400001E00100000000C2CE19E063EC6F3C99400A0033467440082882031222008D9A03E6C980C26E2C4F19B863828E4D011C8E807B0D0F30E80400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 5-benzyloxy-3-(1-methylpyrrolidin-2-yl)-1H-indole IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(1-methyl-2-pyrrolidinyl)-5-phenylmethoxy-1H-indole IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(1-methylpyrrolidin-2-yl)-5-phenylmethoxy-1H-indole IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(1-methylpyrrolidin-2-yl)-5-phenylmethoxy-1H-indole IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 5-benzoxy-3-(1-methylpyrrolidin-2-yl)-1H-indole InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C20H22N2O/c1-22-11-5-8-20(22)18-13-21-19-10-9-16(12-17(18)19)23-14-15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,20-21H,5,8,11,14H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 SLFSSUKLMIHWLW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 306.173213 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C20H22N2O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 306.40148 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CN1CCCC1C2=CNC3=C2C=C(C=C3)OCC4=CC=CC=C4 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CN1CCCC1C2=CNC3=C2C=C(C=C3)OCC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 28.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 306.173213 23 1 0 1 0 0 0 0 1 1