70661842 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 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 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 21 21 22 22 23 24 25 26 26 27 28 29 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 39 39 39 40 40 40 41 41 41 41 16 23 29 42 71 42 16 18 46 10 24 53 28 37 39 40 13 14 15 16 14 17 43 44 45 18 19 20 21 22 23 47 24 48 26 49 25 50 25 27 51 27 52 28 30 54 55 56 31 57 32 58 33 34 35 59 36 60 37 38 38 61 62 63 64 65 66 67 68 69 70 42 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 2 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 12 13 14 15 16 3 1 13 12 14 17 43 3 1 30 28 57 31 58 32 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 8.3338 6.9677 7.3338 6.609 1.4061 9.5658 8.6998 5.0212 8.529 9.5011 15.6689 5.0212 5.7644 4.8133 4.0702 5.609 6.7425 4.0702 3.1762 7.0515 7.4116 3.1762 2.2702 8.0297 2.2702 8.3898 8.6988 9.6059 0.5381 10.4728 11.3379 12.2048 13.07 12.2066 13.9369 13.0735 14.802 13.9386 16.5341 15.6707 7.8338 8.6998 5.7968 4.1937 4.8996 5.2128 3.1834 6.6367 7.2201 3.1834 1.7344 8.8047 8.2778 0.8461 0 0.2302 10.4739 11.3369 13.0689 11.6702 13.0745 14.4027 15.1998 14.4761 16.2232 17.0705 16.845 16.2907 15.6717 15.0507 10.1028 0 0.366 1.732 8.6455 7.6214 0.866 2.366 9.4545 4.9409 5.1484 6.6264 7.8365 7.1674 6.8584 8.1455 8.6455 6.9594 9.1455 7.6108 6.0084 7.7026 9.6802 8.1247 5.8005 9.1663 7.4947 6.5436 6.1369 8.118 6.6354 6.1339 6.6324 6.131 7.6324 6.6294 8.131 6.128 7.6294 6.125 7.6264 0.866 1.366 6.5482 6.88 6.2444 10.0442 6.9909 5.5476 8.2922 10.3001 9.4784 7.9554 4.3741 8.6562 8.426 7.5799 7.2554 5.514 5.511 7.9434 8.751 5.6537 5.6523 7.9385 5.5886 5.814 6.6614 7.6254 8.2464 7.6275 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 20 21 22 23 24 26 27 32 32 33 34 35 36 10 24 28 14 17 18 19 20 21 22 23 24 26 25 25 27 27 28 33 34 35 36 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 900 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 3 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 00000371E07BB980000000000000000000001800000162C000003060C000000000005801F400001F00180800000F0CC19E1632CEF3E30600AA0325F25800920C0021220018B9213E6C980C26B2C4F5DB84B42864DC11C8E807BCDCF2CFC0400340000200008080068000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[(E)-2-[3-[(dimethylamino)methyl]phenyl]vinyl]-1H-indazol-6-yl]-5'-methoxy-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-[3-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxy-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-[3-[(dimethylamino)methyl]phenyl]ethenyl]-1<I>H</I>-indazol-6-yl]-5-methoxyspiro[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-[3-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[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-[3-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxy-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-[3-[(dimethylamino)methyl]phenyl]vinyl]-1H-indazol-6-yl]-5'-methoxy-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/C29H28N4O2.C2HF3O2/c1-33(2)17-19-6-4-5-18(13-19)7-11-25-22-10-8-20(14-27(22)32-31-25)24-16-29(24)23-15-21(35-3)9-12-26(23)30-28(29)34;3-2(4,5)1(6)7/h4-15,24H,16-17H2,1-3H3,(H,30,34)(H,31,32);(H,6,7)/b11-7+; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LNDFYAGYIPJJKC-RVDQCCQOSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 578.21408991 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H29F3N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 578.6 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=C(C=CC(=C6)OC)NC5=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)C4CC45C6=C(C=CC(=C6)OC)NC5=O.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 578.21408991 42 2 0 2 1 1 0 0 2 -1