68169770 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 56 57 58 59 60 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 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 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 18 19 19 20 20 20 21 23 23 24 24 25 25 26 26 27 28 28 28 29 29 29 21 28 22 29 6 7 8 9 10 16 14 15 20 9 30 31 10 32 33 11 34 35 36 37 38 39 12 40 41 13 14 15 17 18 19 23 24 21 42 43 44 45 22 46 47 48 49 22 25 50 26 51 27 52 27 53 54 55 56 57 58 59 60 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 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 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 48 49 50 51 52 53 54 55 56 57 58 59 60 2 2 7.1441 7.7654 5.5443 8.1226 6.4763 6.8335 8.4333 6.787 5.855 5.5443 4.5981 6.1279 4.5981 8.0761 3.732 7.1279 3.732 5.855 2.866 2.866 7.4083 9.0546 7.7189 9.3653 8.6974 2 2 8.1432 8.7364 5.9294 6.0937 6.854 7.4473 8.9802 8.8158 6.7664 6.1731 5.8344 5.2411 3.732 7.1279 7.7479 7.1279 3.732 5.2656 6.0476 6.4443 6.8016 9.4687 7.3049 9.972 8.89 2.62 2 1.38 1.38 2 2.62 -1.8323 -3.8323 0.0797 1.9807 -3.637 0.2859 0.824 -0.8708 1.2364 1.7745 -1.077 -2.0276 -2.3323 -2.8323 -3.3323 2.9313 -1.8323 -2.8323 -3.8323 -4.5876 -2.3323 -3.3323 3.6756 3.1375 4.6261 4.088 4.8323 -0.8323 -4.8323 -0.3337 0.1986 1.116 0.3361 -1.4905 -0.9582 0.9444 1.7243 2.3942 1.8619 -0.4574 -0.9897 -1.2123 -3.4523 -2.8323 -2.2123 -4.4523 -4.7802 -5.1769 -4.3949 3.5477 2.676 5.0875 4.2158 5.4216 -0.8323 -0.2123 -0.8323 -4.8323 -5.4523 -4.8323 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 12 12 13 13 15 16 16 17 19 21 23 24 25 26 14 15 13 14 15 17 19 23 24 21 22 22 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 504 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000001600000003C608000000000005801F400001E00000000000C0CC19E0632C6F30C1400A0032462440082882021222008D8203EEC980D66E2C4B19B94302A66C019CAE807B0D0F30EA0400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,6-dimethoxy-1,2-dimethyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]indole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,6-dimethoxy-1,2-dimethyl-3-[2-(4-phenyl-1-piperazinyl)ethyl]indole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,6-dimethoxy-1,2-dimethyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]indole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,6-dimethoxy-1,2-dimethyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]indole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,6-dimethoxy-1,2-dimethyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]indole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,6-dimethoxy-1,2-dimethyl-3-[2-(4-phenylpiperazino)ethyl]indole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H31N3O2/c1-18-20(21-16-23(28-3)24(29-4)17-22(21)25(18)2)10-11-26-12-14-27(15-13-26)19-8-6-5-7-9-19/h5-9,16-17H,10-15H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NFPXNRJIABFZGM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 393.24162724 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H31N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 393.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=CC(=C(C=C2N1C)OC)OC)CCN3CCN(CC3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=CC(=C(C=C2N1C)OC)OC)CCN3CCN(CC3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 393.24162724 29 0 0 0 0 0 0 0 1 -1