69413925 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 8 8 8 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 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 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 17 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 18 19 16 23 19 5 11 13 6 7 8 30 31 10 12 9 32 33 10 34 35 14 12 15 36 17 37 19 38 16 39 17 40 20 21 22 41 42 43 44 45 46 47 48 49 24 50 51 25 26 27 52 28 53 29 54 29 55 56 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 10 7 9 14 19 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 56 3.9514 10.8522 3.5717 7.8475 6.8475 6.1625 6.5384 5.142 4.8201 5.523 8.1565 7.3475 8.5324 5.225 9.1719 9.8748 9.5529 2.9757 4.2494 2 3.1949 2.7565 11.5241 12.5015 13.1735 12.8068 14.1508 13.7842 14.4562 5.9361 6.6925 4.5282 5.1235 4.4409 4.2719 7.3475 8.334 5.6452 9.3566 9.966 2.1359 1.3951 1.8641 3.7998 3.3308 2.59 2.1516 2.6206 3.3614 10.9996 11.7586 12.9842 12.3902 14.5674 13.9735 15.0621 1.4508 -1.2346 -0.2392 -1.8609 -1.8609 -2.6456 -0.9098 -2.4369 -1.4463 -0.6776 -0.9098 -0.3221 -2.6456 0.277 -0.6776 -1.4463 -2.4369 1.67 0.4962 1.8892 2.6456 0.6943 -1.9752 -1.7635 -2.504 -0.8112 -2.2924 -0.5996 -1.3401 -3.2229 -2.9674 -2.5248 -3.0566 -0.9558 -1.7359 0.2979 -3.233 0.7329 -0.0858 -2.8993 2.4941 2.0251 1.2842 2.5097 3.2506 2.7815 0.8302 0.0894 0.5584 -2.3057 -2.5491 -3.0944 -0.3521 -2.7515 -0.0092 -1.2089 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 4 4 4 5 7 10 11 11 13 15 16 24 24 25 26 27 28 5 11 13 7 12 14 12 15 17 16 17 25 26 27 28 29 29 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 602 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A30000000000000000000000000000001600000003C608000000000005801F000001E00000000000C4CE19E063ECEB30C1C00A80334F74C0082882031222008D8203E6CD80C26E2C4B19B863828E6C019C8E90790C0F00E00000000000000000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl 2-(8-benzyloxy-3,4-dihydro-2H-pyrido[1,2-a]indol-1-ylidene)acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(8-phenylmethoxy-3,4-dihydro-2H-pyrido[1,2-a]indol-1-ylidene)acetic acid tert-butyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>tert</I>-butyl 2-(8-phenylmethoxy-3,4-dihydro-2<I>H</I>-pyrido[1,2-a]indol-1-ylidene)acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl 2-(8-phenylmethoxy-3,4-dihydro-2H-pyrido[1,2-a]indol-1-ylidene)acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl 2-(8-phenylmethoxy-3,4-dihydro-2H-pyrido[1,2-a]indol-1-ylidene)ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(8-benzoxy-3,4-dihydro-2H-pyrid[1,2-a]indol-1-ylidene)acetic acid tert-butyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H27NO3/c1-25(2,3)29-24(27)14-19-10-7-11-23-22(19)16-20-15-21(12-13-26(20)23)28-17-18-8-5-4-6-9-18/h4-6,8-9,12-16H,7,10-11,17H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JNXGWKLZCVCQHA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.19909372 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H27NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)OC(=O)C=C1CCCC2=C1C=C3N2C=CC(=C3)OCC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)OC(=O)C=C1CCCC2=C1C=C3N2C=CC(=C3)OCC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 39.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.19909372 29 0 0 0 1 0 1 0 1 -1