70661741 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 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 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 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 37 37 37 38 38 38 39 39 39 39 15 40 67 40 15 17 44 9 23 52 27 34 37 38 12 13 14 15 13 16 41 42 43 17 18 19 20 21 22 45 23 46 25 47 24 48 24 49 26 50 26 51 27 28 29 53 30 54 31 32 33 55 35 56 34 36 57 58 36 59 60 61 62 63 64 65 66 40 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 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 11 12 14 13 15 2 1 12 11 13 16 41 1 1 28 27 53 29 54 30 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 7.4666 6.1005 6.4666 4.8746 8.6986 7.8326 3.2868 6.7945 7.7667 13.9345 3.2868 4.03 3.0789 2.3358 3.8746 5.0081 2.3358 1.4418 5.3171 5.6772 1.4418 0.5357 6.2953 0.5357 6.6554 6.9644 7.8715 8.7384 9.6035 10.4704 11.3356 10.4721 12.2025 13.0676 11.339 12.2042 14.7997 13.9362 6.9666 7.8326 4.0624 2.4593 3.1652 3.4784 1.449 4.9023 5.4856 1.449 0 0 7.0702 6.5433 8.7394 9.6024 11.3345 9.9357 12.6683 13.4653 11.3401 12.7417 14.4887 15.3361 15.1106 14.5562 13.9373 13.3162 9.2355 0 0.366 1.732 8.6459 0.866 2.366 9.4549 4.9412 5.1488 6.6268 7.8369 7.1677 6.8587 8.1459 8.6459 6.9598 9.1459 7.6112 6.0088 7.703 9.6805 8.1251 5.8008 9.1667 7.495 6.544 6.1373 6.6358 6.1343 6.6328 6.1313 7.6328 6.6298 6.1283 8.1313 7.6298 6.1253 7.6268 0.866 1.366 6.5486 6.8804 6.2448 10.0445 6.9913 5.548 8.2926 10.3005 7.813 9.4788 7.9558 4.3744 7.2558 5.5143 5.5113 7.9437 5.6541 5.6527 8.7513 7.9389 5.5889 5.8144 6.6617 7.6257 8.2468 7.6279 1.176 8 8 8 5 6 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 30 30 31 32 33 35 9 23 27 13 16 17 18 19 20 21 22 23 25 24 24 26 26 27 31 32 33 35 36 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 850 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 00000371E07BB180000000000000000000001800000162C000003060C000000000005801F400001F00180800000F08C19E1432C8F3E30200AA0325F2580092040021020018B9213864980820B2C0D5D184A408609C00C8C8071C88C08FC0000240000200008000048000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,2S)-2-[3-[(E)-2-[3-[(dimethylamino)methyl]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'-[3-[(E)-2-[3-[(dimethylamino)methyl]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;-[3-[(<I>E</I>)-2-[3-[(dimethylamino)methyl]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'-[3-[(E)-2-[3-[(dimethylamino)methyl]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'-[3-[(E)-2-[3-[(dimethylamino)methyl]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-[3-[(E)-2-[3-[(dimethylamino)methyl]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/C28H26N4O.C2HF3O2/c1-32(2)17-19-7-5-6-18(14-19)10-13-24-21-12-11-20(15-26(21)31-30-24)23-16-28(23)22-8-3-4-9-25(22)29-27(28)33;3-2(4,5)1(6)7/h3-15,23H,16-17H2,1-2H3,(H,29,33)(H,30,31);(H,6,7)/b13-10+;/t23-,28-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TVBKDIMOGMSBQW-JIMDZKSISA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 548.20352522 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H27F3N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 548.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CC1=CC(=CC=C1)C=CC2=NNC3=C2C=CC(=C3)C4CC45C6=CC=CC=C6NC5=O.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CC1=CC(=CC=C1)/C=C/C2=NNC3=C2C=CC(=C3)[C@@H]4C[C@]45C6=CC=CC=C6NC5=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 98.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 548.20352522 40 2 2 0 1 1 0 0 2 -1