70661817 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 9 9 9 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 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 7 7 7 8 8 8 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 27 27 27 28 29 29 30 30 31 31 32 32 33 33 34 34 34 35 36 37 37 38 38 38 39 39 39 40 40 40 40 15 41 70 41 15 17 45 9 23 55 28 37 38 39 12 13 14 15 13 16 42 43 44 17 18 19 20 21 22 46 23 47 25 48 24 49 24 27 26 50 26 51 28 52 53 54 29 30 56 31 57 32 33 35 58 36 59 35 36 37 60 61 62 63 64 65 66 67 68 69 41 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 11 12 13 14 15 3 1 12 11 13 16 42 3 1 29 28 56 30 57 31 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 6.9009 6.5348 7.9009 5.7387 9.1329 8.2669 4.1509 7.6586 8.6308 14.8003 4.1509 4.894 3.943 3.1998 4.7387 5.8722 3.1998 2.3059 6.1812 6.5413 2.3059 1.3998 7.1594 1.3998 7.5195 7.8285 0.5357 8.7356 9.6025 10.4676 11.3345 11.3362 12.1997 13.0683 12.2031 13.0666 13.9352 15.6672 14.7986 7.4009 8.2669 4.9265 3.3234 4.0293 4.3425 2.3131 5.7663 6.3497 2.3131 0.8641 7.9343 0.2237 0 0.8478 7.4074 9.6035 10.4665 10.7998 12.1986 12.2042 13.6029 14.3345 13.5375 15.9763 16.2047 15.3581 14.1786 14.7975 15.4186 9.6698 1.732 0.366 0 8.6457 0.866 2.366 9.4547 4.9411 5.1486 7.6266 7.8367 7.1675 6.8585 8.1457 8.6457 6.9596 9.1457 7.611 6.0086 7.7028 9.6804 8.1249 5.8007 9.1665 7.4949 6.5438 7.6215 6.1371 6.6356 6.1341 6.6326 7.6326 6.1311 7.6296 8.1311 6.6296 8.1281 8.1251 6.6266 0.866 1.366 6.5484 6.8802 6.2446 10.0444 6.9911 5.5478 8.2924 10.3003 9.4786 7.9556 8.1573 7.3095 7.0858 4.3742 7.2556 5.5141 7.9436 5.5111 8.7511 6.3187 8.6024 8.6038 7.5877 8.4342 8.6626 6.6277 6.0066 6.6256 1.176 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 11 12 14 14 16 16 17 18 19 20 21 22 23 25 26 31 31 32 33 34 34 9 23 28 13 16 17 18 19 20 21 22 23 25 24 24 26 26 28 32 33 35 36 35 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 872 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB180000000000000000000001800000162C000003060C000000000005801F400001F00180800000F08C19E1432C8F3E30200AA0325F2580092040021020018B9213864980820B2C0D5D184A408609C00C8C8071C88C08FC8000240000200009000048000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]vinyl]-1H-indazol-6-yl]-5'-methyl-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'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methyl-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;-[3-[(<I>E</I>)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1<I>H</I>-indazol-6-yl]-5-methylspiro[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'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methylspiro[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'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methyl-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 2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]vinyl]-1H-indazol-6-yl]-5'-methyl-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/C29H28N4O.C2HF3O2/c1-18-4-12-26-23(14-18)29(28(34)30-26)16-24(29)21-10-11-22-25(31-32-27(22)15-21)13-9-19-5-7-20(8-6-19)17-33(2)3;3-2(4,5)1(6)7/h4-15,24H,16-17H2,1-3H3,(H,30,34)(H,31,32);(H,6,7)/b13-9+; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PZKVJNHIBAWZHA-KJEVSKRMSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 562.21917529 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H29F3N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 562.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)NC(=O)C23CC3C4=CC5=C(C=C4)C(=NN5)C=CC6=CC=C(C=C6)CN(C)C.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)NC(=O)C23CC3C4=CC5=C(C=C4)C(=NN5)/C=C/C6=CC=C(C=C6)CN(C)C.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 98.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 562.21917529 41 2 0 2 1 1 0 0 2 -1