71103499 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 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 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 25 25 26 26 27 11 8 9 11 10 42 43 19 20 47 6 7 12 28 8 29 30 9 31 32 33 34 35 36 11 13 14 16 17 15 37 38 39 40 41 18 19 21 44 22 45 20 23 46 25 24 48 24 49 26 50 51 27 52 27 53 54 2 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 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 10 3 11 13 14 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 7.6138 7.2566 5.7612 4.6783 7.8779 8.5458 6.8994 8.2351 6.5888 5.9674 6.9459 8.1886 4.9889 6.1737 4.6783 7.5208 9.1671 3.732 5.2619 3.732 7.8314 9.4778 2.866 8.8099 2.866 2 2 7.4639 9.0927 8.9283 6.8789 6.2856 8.2557 8.8489 6.0418 6.2062 4.9684 4.3751 5.567 6.3015 6.7803 5.1719 6.2227 6.9141 9.5812 5.8819 4.8709 7.4174 10.0844 2.866 9.0025 2.866 1.4631 1.4631 -1.815 -0.1202 -0.2984 -4.0431 1.7809 1.0366 1.5747 0.0861 0.6241 -1.2769 -1.0707 2.7314 -1.4831 -2.2554 -2.4336 3.4757 2.9376 -2.7384 -3.2384 -3.7384 4.4262 3.8881 -2.2384 4.6324 -4.2384 -2.7384 -3.7384 2.2423 0.7446 1.5245 2.1943 1.662 -0.5336 -0.0013 0.9162 0.1362 -0.8635 -1.3958 -2.3833 -2.8621 -2.1276 -0.1058 0.1157 3.3478 2.4761 -3.2384 -4.6324 4.8877 4.016 -1.6184 5.2218 -4.8584 -2.4284 -4.0484 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 10 12 12 15 15 16 17 18 18 20 21 22 23 25 26 19 20 11 16 17 18 19 21 22 20 23 25 24 24 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 510 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000001600000003C608000000000005801F400001E00100000000D88C19E043EC0F3C99000A8033577540082802031022008D9A1B864980860F2C09191942008609600C8C8071889C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3-(1H-indol-3-yl)-2-methyl-1-(4-phenyl-1-piperidyl)propan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3-(1H-indol-3-yl)-2-methyl-1-(4-phenyl-1-piperidinyl)-1-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3-(1<I>H</I>-indol-3-yl)-2-methyl-1-(4-phenylpiperidin-1-yl)propan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3-(1H-indol-3-yl)-2-methyl-1-(4-phenylpiperidin-1-yl)propan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-3-(1H-indol-3-yl)-2-methyl-1-(4-phenylpiperidin-1-yl)propan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3-(1H-indol-3-yl)-2-methyl-1-(4-phenylpiperidino)propan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H27N3O/c1-23(24,15-19-16-25-21-10-6-5-9-20(19)21)22(27)26-13-11-18(12-14-26)17-7-3-2-4-8-17/h2-10,16,18,25H,11-15,24H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MNBAGSLENZYMKH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.215412493 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H27N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CC1=CNC2=CC=CC=C21)(C(=O)N3CCC(CC3)C4=CC=CC=C4)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CC1=CNC2=CC=CC=C21)(C(=O)N3CCC(CC3)C4=CC=CC=C4)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 62.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.215412493 27 1 0 1 0 0 0 0 1 -1