70661808 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 9 9 9 8 8 8 8 8 7 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 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 1 2 3 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 12 13 13 13 13 14 14 14 15 15 16 16 18 18 19 20 20 21 22 22 23 23 24 24 25 26 26 27 28 29 30 30 30 31 31 32 32 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 39 39 40 40 41 41 42 42 43 44 45 45 45 45 17 21 30 41 42 46 79 46 17 19 50 11 25 57 29 34 35 36 14 15 16 17 15 18 47 48 49 19 20 21 22 23 24 51 26 25 52 27 53 27 54 28 28 55 56 29 31 58 59 60 32 61 33 62 38 39 37 63 64 41 65 66 42 67 68 40 69 70 43 75 44 76 43 44 71 72 73 74 77 78 46 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 13 14 16 15 17 2 1 14 13 15 18 47 1 1 31 29 61 32 62 33 2 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 6.5887 6.2227 7.5887 4.8746 4.648 14.6606 8.8208 7.9547 3.2868 7.4611 8.2648 13.4823 3.2868 4.03 3.0789 2.3358 3.8746 5.0081 2.3358 1.4418 5.3171 5.6772 1.4418 0.5357 6.6554 6.2953 0.5357 6.9644 7.9585 4.957 8.5477 9.542 10.1312 12.8931 14.4766 13.0771 11.8987 9.726 11.1255 11.3095 15.0658 13.6663 10.3152 11.7147 7.0887 7.9547 4.0744 2.4593 3.1652 3.4784 1.449 5.4856 1.449 0 6.4868 0 7.4622 4.3673 5.1486 5.5466 8.2964 9.7932 13.4498 12.7211 15.0334 14.3047 12.5625 12.6472 11.3419 12.0707 15.5804 15.4957 13.1095 13.8382 9.1095 11.3767 10.064 12.3312 9.3577 1.732 0.366 0 13.426 10.0457 5.0752 0.866 2.366 14.235 12.8574 12.2724 6.6912 12.617 11.9478 11.6388 12.926 13.426 11.7399 13.926 12.3913 10.7889 12.4831 14.4606 12.9052 12.2752 10.581 13.9468 11.3241 11.3267 9.0947 10.5187 10.6249 9.8169 7.4992 6.7974 5.7769 7.3929 8.9027 9.9232 8.2009 5.9894 4.969 8.0947 9.1152 0.866 1.366 11.099 11.6605 11.0249 14.8247 11.7714 13.0727 15.0806 12.5931 9.9913 14.2589 13.4774 8.9031 8.505 9.2863 9.9518 11.1918 7.7719 8.0949 7.0702 7.3931 6.1228 5.3302 7.1202 6.7973 5.6436 6.4362 4.6962 4.3733 8.8368 10.49 7.5279 9.1811 1.176 8 8 8 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 13 14 16 16 18 18 19 20 21 22 23 24 25 26 28 33 33 38 39 40 40 11 25 29 15 47 19 20 21 22 23 24 26 25 27 27 28 28 29 38 39 43 44 43 44 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 983 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB980000000000000000000001800000162C000003C60C100000000005801F400001F00180800000F0CE19E1632CEF3E30600AA0325F25800920C0021220018B9213E6C980E26B2C4F5DB87B42864DC11D8E807BCDCF2CFC0400140000A00008080028000140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,2S)-2-[5-methoxy-3-[(E)-2-[4-(2-morpholinoethyl)phenyl]vinyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indoline]-2'-one;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2'S,3R)-2'-[5-methoxy-3-[(E)-2-[4-[2-(4-morpholinyl)ethyl]phenyl]ethenyl]-1H-indazol-6-yl]-2-spiro[1H-indole-3,1'-cyclopropane]one;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2&apos;<I>S</I>,3<I>R</I>)-2&apos;-[5-methoxy-3-[(<I>E</I>)-2-[4-(2-morpholin-4-ylethyl)phenyl]ethenyl]-1<I>H</I>-indazol-6-yl]spiro[1<I>H</I>-indole-3,1&apos;-cyclopropane]-2-one;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2'S,3R)-2'-[5-methoxy-3-[(E)-2-[4-(2-morpholin-4-ylethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2'S,3R)-2'-[5-methoxy-3-[(E)-2-[4-(2-morpholin-4-ylethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,2S)-2-[5-methoxy-3-[(E)-2-[4-(2-morpholinoethyl)phenyl]vinyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indoline]-2'-one;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H32N4O3.C2HF3O2/c1-38-30-19-24-27(11-10-21-6-8-22(9-7-21)12-13-36-14-16-39-17-15-36)34-35-29(24)18-23(30)26-20-32(26)25-4-2-3-5-28(25)33-31(32)37;3-2(4,5)1(6)7/h2-11,18-19,26H,12-17,20H2,1H3,(H,33,37)(H,34,35);(H,6,7)/b11-10+;/t26-,32-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ISZKCSHVJLDAOF-JBPIXAOOSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 634.24030465 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H33F3N4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 634.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NN2)C=CC3=CC=C(C=C3)CCN4CCOCC4)C5CC56C7=CC=CC=C7NC6=O.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NN2)/C=C/C3=CC=C(C=C3)CCN4CCOCC4)[C@@H]5C[C@]56C7=CC=CC=C7NC6=O.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 117 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 634.24030465 46 2 2 0 1 1 0 0 2 -1