16746141 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 9 9 9 8 8 7 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 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 25 26 26 27 27 28 29 29 29 30 30 31 31 32 32 33 34 36 36 37 37 38 38 39 40 40 40 41 24 24 24 25 35 11 12 15 13 14 16 23 25 60 27 35 63 33 39 67 13 42 43 14 44 45 46 47 48 49 17 50 51 18 52 53 19 20 54 55 56 21 24 22 57 23 58 23 59 26 28 32 28 30 61 31 33 36 34 40 35 37 34 62 38 64 39 65 41 66 41 68 69 70 71 72 73 1 1 1 2 2 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 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 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 7.1962 6.1962 8.1962 6.3301 5.4641 9.7942 11.5263 5.4641 3.732 6.4103 10.6603 9.7942 11.5263 10.6603 8.9282 12.3923 8.0622 13.2583 7.1962 8.0622 6.3301 7.1962 6.3301 7.1962 5.4641 4.5981 3.732 4.5981 5.4641 2.866 4.5981 3.732 5.4641 2.866 4.5981 6.4103 3.732 4.5981 6.9939 2 3.732 11.0588 10.2617 9.1836 9.5822 12.1369 11.7383 10.2617 11.0588 9.3267 8.5297 11.9938 12.7908 13.5683 13.7953 12.9483 8.5991 5.7932 7.1962 4.9272 5.135 3.732 3.1951 2.3291 6.6029 3.1951 6.6029 4.5981 7.6139 1.69 1.4631 2.31 3.1951 5.947 4.947 4.947 0.447 -2.053 3.447 2.447 1.947 -2.053 -5.3577 3.947 2.447 3.447 1.947 3.947 1.947 3.447 2.447 3.947 2.447 3.447 1.947 2.447 4.947 0.947 0.447 -1.053 -0.553 -4.053 -0.553 -3.553 0.947 -5.053 0.447 -2.553 -3.7482 -4.053 -5.553 -4.553 -1.053 -5.053 4.422 4.422 2.5547 1.8644 3.3394 4.0296 1.4721 1.4721 4.422 4.422 1.4721 1.4721 1.9101 2.757 2.984 2.137 3.757 1.327 2.257 -0.863 1.567 -2.363 0.757 -3.1589 -3.743 -5.947 -6.173 -4.553 -0.516 -1.363 -1.5899 -5.363 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 17 17 19 20 21 22 26 26 27 27 29 29 29 30 31 32 33 36 37 38 33 39 19 20 21 22 23 23 28 32 28 30 31 33 36 34 37 34 38 39 41 41 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 896 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB1800000000000000000000000000001600000003C60C100000000005801F400001F00100000000C08C19E143EC0F3C99000A8033577540082802035022008D9A13864D80860F2C09591942108609400C8C9871C89808EC8000040001200009000008000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methyl-phenyl]-1H-indole-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)anilino]-oxomethyl]-2-methylphenyl]-1H-indole-4-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1<I>H</I>-indole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-indole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methyl-phenyl]-1H-indole-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[[4-[(4-ethylpiperazino)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methyl-phenyl]-1H-indole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C31H32F3N5O2/c1-3-38-13-15-39(16-14-38)19-22-9-10-23(18-26(22)31(32,33)34)36-29(40)21-8-7-20(2)28(17-21)37-30(41)25-5-4-6-27-24(25)11-12-35-27/h4-12,17-18,35H,3,13-16,19H2,1-2H3,(H,36,40)(H,37,41) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PURXNLRDNBGWES-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 563.25080977 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C31H32F3N5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 563.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)NC(=O)C4=C5C=CNC5=CC=C4)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)NC(=O)C4=C5C=CNC5=CC=C4)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 563.25080977 41 0 0 0 0 0 0 0 1 -1