6865722 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 35 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 10 11 11 12 12 13 13 15 16 17 17 18 18 19 19 20 20 21 22 22 22 23 24 24 25 25 26 26 27 28 29 29 29 15 14 26 29 9 10 30 6 14 38 23 8 10 11 9 12 13 14 17 18 15 31 16 32 16 33 19 34 20 35 21 36 21 37 39 23 24 25 40 27 41 28 42 27 28 43 44 45 46 47 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 6 -1 5 23 22 40 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 2 7.6279 13.1279 5.5443 7.6279 8.6279 5.5443 4.5981 4.5981 6.1279 5.855 3.732 3.732 7.1279 2.866 2.866 5.1871 6.8335 5.4978 7.1441 6.4763 10.1279 9.1279 10.6279 10.6279 12.1279 11.6279 11.6279 13.6279 5.7369 3.732 3.732 2.3291 4.5804 7.2475 5.0837 7.7508 7.3179 6.6689 8.8179 10.3179 10.3179 11.9379 11.9379 13.091 13.9379 14.1648 0.4709 0.3369 -2.2612 -1.3338 -1.3951 -1.3951 0.2756 -0.0291 -1.0291 -0.5291 1.2261 0.4709 -1.5291 -0.5291 -0.0291 -1.0291 1.9704 1.4324 2.921 2.3829 3.1272 -2.2612 -2.2612 -1.3951 -3.1272 -2.2612 -1.3951 -3.1272 -3.1272 -1.9232 1.0909 -2.1491 -1.3391 1.8426 0.9709 3.3824 2.5107 -1.9321 3.7165 -2.7981 -0.8582 -3.6641 -0.8582 -3.6641 -3.4372 -3.6641 -2.8172 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 7 7 8 8 9 11 11 12 13 15 17 18 19 20 22 22 24 25 26 26 9 10 8 10 9 12 13 17 18 15 16 16 19 20 21 21 24 25 27 28 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 573 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E07B30000010000000000000000000000001600000003060C000000000005801F400001E0058000001AC0CC19E0632C6F2EB9400A803357354009288202722241A9921B66CF80C66F2C4B5BB94312864D811C8EB1798C9C09EA0002010000200004000402000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-N-[(E)-(4-methoxyphenyl)methyleneamino]-3-phenyl-1H-indole-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-phenyl-1H-indole-2-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-<I>N</I>-[(<I>E</I>)-(4-methoxyphenyl)methylideneamino]-3-phenyl-1<I>H</I>-indole-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-phenyl-1H-indole-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-phenyl-1H-indole-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-N-[(E)-p-anisylideneamino]-3-phenyl-1H-indole-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H18BrN3O2/c1-29-18-10-7-15(8-11-18)14-25-27-23(28)22-21(16-5-3-2-4-6-16)19-13-17(24)9-12-20(19)26-22/h2-14,26H,1H3,(H,27,28)/b25-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IQQPXTGQJUACIQ-AFUMVMLFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 447.05824 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H18BrN3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 448.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C=NNC(=O)C2=C(C3=C(N2)C=CC(=C3)Br)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)/C=N/NC(=O)C2=C(C3=C(N2)C=CC(=C3)Br)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 447.05824 29 0 0 0 1 1 0 0 1 -1