70661827 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 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 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 30 30 30 31 31 32 32 33 33 34 34 35 36 36 37 37 37 38 38 38 39 39 39 39 16 23 30 40 67 40 16 18 44 10 24 51 28 36 37 38 13 14 15 16 14 17 41 42 43 18 19 20 21 22 23 45 24 46 26 47 25 48 25 27 49 27 50 28 29 31 32 52 53 54 33 55 34 56 35 57 35 58 36 59 60 61 62 63 64 65 66 40 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 2 1 1 1 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 41 3 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 6.47 6.104 7.47 6.609 1.4061 8.7021 7.836 5.0212 8.529 9.5011 13.9386 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 10.4728 0.5381 10.4745 11.3379 11.3414 12.2048 12.2066 13.0735 14.8055 13.9369 6.97 7.836 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 9.9381 11.3369 11.3425 12.7412 13.4728 12.6758 15.1146 15.343 14.4964 13.3169 13.9358 14.5569 9.239 1.732 0.366 0 8.6459 7.6217 0.866 2.366 9.4549 4.9412 5.1488 7.6298 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 8.1184 7.6358 6.1343 8.1343 6.6328 7.6328 8.1313 8.1283 6.6298 0.866 1.366 6.5486 6.8804 6.2448 10.0445 6.9913 5.548 8.2926 10.3005 9.4788 7.9558 4.3744 8.6565 8.4263 7.5803 7.9467 5.5143 8.7543 6.3219 8.6056 8.607 7.5908 8.4374 8.6658 6.6309 6.0098 6.6287 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 29 29 31 32 33 34 10 24 28 14 17 18 19 20 21 22 23 24 26 25 25 27 27 28 31 32 33 34 35 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 821 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB980000000000000000000001800000162C000003060C000000000005801F400001F00180800000F0CC19E1632CEF3E30600AA0325F25800920C0021220018B9213E6C980C26B2C4F5DB84B42864DC11C8E807BCDCF2CFC0400140000200008080028000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[4-[(dimethylamino)methyl]phenyl]-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-[4-[(dimethylamino)methyl]phenyl]-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-[4-[(dimethylamino)methyl]phenyl]-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-[4-[(dimethylamino)methyl]phenyl]-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-[4-[(dimethylamino)methyl]phenyl]-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-[4-[(dimethylamino)methyl]phenyl]-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/C27H26N4O2.C2HF3O2/c1-31(2)15-16-4-6-17(7-5-16)25-20-10-8-18(12-24(20)29-30-25)22-14-27(22)21-13-19(33-3)9-11-23(21)28-26(27)32;3-2(4,5)1(6)7/h4-13,22H,14-15H2,1-3H3,(H,28,32)(H,29,30);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZYUXNOHPUYKVBL-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 552.19843984 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H27F3N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 552.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CC1=CC=C(C=C1)C2=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=C(C=C1)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 2021.05.07 552.19843984 40 2 0 2 0 0 0 0 2 -1