46500447 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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 7 1 1 2 3 4 4 5 6 6 6 7 8 8 8 9 10 10 10 11 11 12 13 14 15 15 16 16 17 17 18 20 20 21 21 22 22 22 23 23 24 24 25 26 26 26 27 28 28 29 29 30 30 31 31 32 19 7 7 33 51 33 12 13 34 14 9 19 44 27 11 12 15 13 16 14 19 18 17 35 20 21 18 22 36 23 37 24 38 39 40 41 25 42 25 43 45 27 28 29 46 30 33 31 47 32 48 32 49 50 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 9 -1 8 27 26 46 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 7.6279 2.866 4.5981 10.6279 9.1279 5.5443 3.732 7.6279 8.6279 4.5981 5.5443 4.5981 6.1279 3.732 3.732 5.855 2.866 2.866 7.1279 5.1871 6.8335 2 5.4978 7.1441 6.4763 10.1279 9.1279 10.6279 10.6279 11.6279 11.6279 12.1279 10.1279 5.7369 3.732 2.3291 4.5804 7.2475 2.31 1.4631 1.69 5.0837 7.7508 7.3179 6.6689 8.8179 10.3179 11.9379 11.9379 12.7479 11.2479 0.3369 -3.0291 -3.0291 0.3369 -0.5291 -1.3338 -2.5291 -1.3951 -1.3951 -0.0291 0.2756 -1.0291 -0.5291 -1.5291 0.4709 1.2261 -0.0291 -1.0291 -0.5291 1.9704 1.4324 0.4709 2.921 2.3829 3.1272 -2.2612 -2.2612 -1.3951 -3.1272 -1.3951 -3.1272 -2.2612 -0.5291 -1.9232 1.0909 -1.3391 1.8426 0.9709 1.0078 0.7809 -0.066 3.3824 2.5107 -1.9321 3.7165 -2.7981 -3.6641 -0.8582 -3.6641 -2.2612 0.3369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 10 10 10 11 12 14 15 16 16 17 20 21 23 24 26 26 28 29 30 31 12 13 11 12 15 13 14 18 17 20 21 18 23 24 25 25 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 762 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB8000000000000000000000000000001600000003060C000000000005801F400001E001C0800000C08C19E0432C8F2FBD200A90335F35F009280202712203A9921A07CDA0866F2C095B194710864C881C8D98798C9E09E88000240001200201000048000240040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(E)-[(5-methyl-7-nitro-3-phenyl-1H-indole-2-carbonyl)hydrazono]methyl]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(E)-[[(5-methyl-7-nitro-3-phenyl-1H-indol-2-yl)-oxomethyl]hydrazinylidene]methyl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(<I>E</I>)-[(5-methyl-7-nitro-3-phenyl-1<I>H</I>-indole-2-carbonyl)hydrazinylidene]methyl]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(E)-[(5-methyl-7-nitro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(E)-[(5-methyl-7-nitro-3-phenyl-1H-indol-2-yl)carbonylhydrazinylidene]methyl]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(E)-[(5-methyl-7-nitro-3-phenyl-1H-indole-2-carbonyl)hydrazono]methyl]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H18N4O5/c1-14-11-18-20(15-7-3-2-4-8-15)22(26-21(18)19(12-14)28(32)33)23(29)27-25-13-16-9-5-6-10-17(16)24(30)31/h2-13,26H,1H3,(H,27,29)(H,30,31)/b25-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LSTBSWLNZNIPAD-DHRITJCHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.12771969 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H18N4O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C(=C1)[N+](=O)[O-])NC(=C2C3=CC=CC=C3)C(=O)NN=CC4=CC=CC=C4C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C(=C1)[N+](=O)[O-])NC(=C2C3=CC=CC=C3)C(=O)N/N=C/C4=CC=CC=C4C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 140 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.12771969 33 0 0 0 1 1 0 0 1 -1