4276005 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 8 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 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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 15 15 16 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 25 25 26 26 27 28 28 28 14 25 14 7 8 11 16 17 39 13 26 9 10 14 29 9 32 33 10 30 31 34 37 35 36 12 13 38 15 16 18 17 20 19 21 23 40 41 42 43 22 44 24 45 24 46 27 48 47 28 49 50 27 51 52 53 54 55 1 1 2 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 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 11 3 12 13 38 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 55 9.2136 9.5708 5.9674 4.6783 4.6318 7.9244 6.2781 6.6353 7.2566 7.6138 4.9889 4.6783 4.3211 8.903 3.732 5.2619 3.732 3.3426 6.2619 2.866 2.866 2 2.6747 2 10.1921 3.9639 2.9854 10.5028 8.3385 6.1089 6.8665 6.2575 5.6643 7.783 7.6344 8.2276 7.0254 5.1815 4.8709 3.15 6.2619 6.8819 6.2619 2.866 2.866 1.4631 1.4631 2.0681 10.2127 10.8059 4.1565 2.5713 11.0921 10.6954 9.9135 1.884 0.1892 0.3148 -2.4514 1.8034 0.7272 1.2653 -0.4295 1.4715 -0.2233 0.1086 -0.8419 0.8529 0.9335 -1.1467 -1.6467 -2.1467 0.6467 -1.6467 -0.6467 -2.6467 -1.1467 1.391 -2.1467 2.0902 2.5477 2.3415 3.0407 0.2658 -0.7571 -1.0048 1.885 1.3527 1.7992 -0.8429 -0.3106 2.0468 0.6979 -3.0407 0.0573 -2.2667 -1.6467 -1.0267 -0.0267 -3.2667 -0.8367 -2.4567 1.2631 1.4705 2.0028 3.137 2.803 2.8481 3.63 3.2333 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 11 12 12 13 15 15 17 18 20 21 22 23 26 16 17 13 26 13 15 16 18 17 20 21 23 22 24 24 27 27 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 520 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371E07B30000000000000000000000000000001600000003C588000000000005801FC00001E00100000000D28E19E063EC8F3C99400A80334F74C0082802031022008D9213864980860F2C0D191962008649000C8C8073480C00E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 ethyl 1-[(2-methyl-1H-indol-3-yl)-(2-pyridyl)methyl]piperidine-4-carboxylate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 1-[(2-methyl-1H-indol-3-yl)-(2-pyridinyl)methyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 ethyl 1-[(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]piperidine-4-carboxylate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 ethyl 1-[(2-methyl-1H-indol-3-yl)-pyridin-2-yl-methyl]piperidine-4-carboxylate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 1-[(2-methyl-1H-indol-3-yl)-(2-pyridyl)methyl]isonipecotic acid ethyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 InChI=1S/C23H27N3O2/c1-3-28-23(27)17-11-14-26(15-12-17)22(20-10-6-7-13-24-20)21-16(2)25-19-9-5-4-8-18(19)21/h4-10,13,17,22,25H,3,11-12,14-15H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.04.04 OUWJOVWLFBHTDR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.04.04 3.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 377.210327 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C23H27N3O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 377.47938 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 CCOC(=O)C1CCN(CC1)C(C2=CC=CC=N2)C3=C(NC4=CC=CC=C43)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 CCOC(=O)C1CCN(CC1)C(C2=CC=CC=N2)C3=C(NC4=CC=CC=C43)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.04.04 58.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 377.210327 28 1 0 1 0 0 0 0 1 1