70661840 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 9 9 9 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 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 8 8 8 9 9 9 10 11 11 11 12 12 12 12 13 13 13 14 14 15 15 17 17 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 30 31 31 32 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 40 40 41 41 41 42 42 42 43 43 43 43 16 28 32 44 77 44 16 18 20 10 25 59 30 40 41 42 13 14 15 16 14 17 45 46 47 18 19 21 22 23 24 48 28 49 50 25 51 27 52 26 53 26 54 29 55 29 56 57 58 30 31 33 60 61 62 63 34 64 35 36 37 65 38 66 39 67 39 68 40 69 70 71 72 73 74 75 76 44 1 1 1 2 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 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 12 13 14 15 16 3 1 13 12 14 17 45 3 1 31 30 60 33 64 34 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 6.4688 6.1028 7.4688 4.8746 3.2357 8.7009 7.8348 3.2868 6.7945 7.7667 13.9362 3.2868 4.03 3.0789 2.3358 3.8746 5.0081 2.3358 1.4418 3.5958 5.3171 5.6772 1.4418 0.5357 6.2953 0.5357 6.6554 2.9267 6.9644 7.8715 8.7384 2.5666 9.6035 10.4704 10.4721 11.3356 11.339 12.2025 12.2042 13.0711 14.8031 13.9345 6.9688 7.8348 4.0624 2.4593 3.1652 1.449 4.1432 3.9775 4.9023 5.4856 1.449 0 0 7.0702 2.3793 2.545 6.5433 8.7394 3.0273 2.1517 2.1058 9.6024 9.9357 11.3345 11.3401 12.7389 13.4704 12.6734 15.1122 15.3406 14.4941 13.3145 13.9334 14.5545 9.2378 1.732 0.366 0 8.6452 12.0995 0.866 2.366 9.4542 4.9406 5.1481 7.6261 7.8362 7.167 6.858 8.1452 8.6452 6.9591 9.1452 7.6105 10.4053 6.0081 7.7023 9.6798 8.1244 5.8002 9.166 7.4944 11.1484 6.5433 6.1366 6.6351 12.8426 6.1336 6.6321 7.6321 6.1306 8.1306 6.6291 7.6291 8.1276 8.1246 6.6261 0.866 1.366 6.5479 6.8796 6.244 6.9906 10.1142 10.8938 5.5473 8.2919 10.2998 7.8123 9.4781 7.9551 11.4395 10.6598 4.3737 7.2551 13.2575 13.3033 12.4277 5.5136 7.943 5.5106 8.7506 6.3182 8.6019 8.6032 7.5872 8.4337 8.6621 6.6272 6.0061 6.625 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 9 9 10 12 13 15 15 17 17 18 19 21 22 23 24 25 27 29 34 34 35 36 37 38 10 25 30 14 17 18 19 21 22 23 24 25 27 26 26 29 29 30 35 36 37 38 39 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 923 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB980000000000000000000001800000162C000003060C000000000005801F400001F00180800000F08E19E1632C8F3630600AA0325F2580092040021020018B9213864980A20B2C0D5D185A408609E00D8C8071C88C08FC0000040000200008000008000040000000000000000 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]-1'-(2-methoxyethyl)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]-1'-(2-methoxyethyl)-2'-spiro[cyclopropane-1,3'-indole]one;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[(<I>E</I>)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1<I>H</I>-indazol-6-yl]-1&apos;-(2-methoxyethyl)spiro[cyclopropane-1,3&apos;-indole]-2&apos;-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]-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-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]-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-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]-1'-(2-methoxyethyl)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/C31H32N4O2.C2HF3O2/c1-34(2)20-22-10-8-21(9-11-22)12-15-27-24-14-13-23(18-28(24)33-32-27)26-19-31(26)25-6-4-5-7-29(25)35(30(31)36)16-17-37-3;3-2(4,5)1(6)7/h4-15,18,26H,16-17,19-20H2,1-3H3,(H,32,33);(H,6,7)/b15-12+; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VQZHDIFTWRKGNP-JRUHLWALSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 606.24539003 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H33F3N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 606.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CC1=CC=C(C=C1)C=CC2=NNC3=C2C=CC(=C3)C4CC45C6=CC=CC=C6N(C5=O)CCOC.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CC1=CC=C(C=C1)/C=C/C2=NNC3=C2C=CC(=C3)C4CC45C6=CC=CC=C6N(C5=O)CCOC.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 98.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 606.24539003 44 2 0 2 1 1 0 0 2 -1