11667893 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 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 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 18 20 20 21 21 21 22 22 23 23 24 25 25 26 26 27 28 17 8 10 31 15 17 41 19 21 43 19 24 27 28 8 9 11 12 29 30 10 13 14 32 33 34 35 36 37 16 38 15 39 16 40 18 19 20 23 42 22 44 45 25 26 24 46 47 27 48 28 49 50 51 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 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 5.4641 9.8744 6.3301 3.732 2.866 2.866 9.8744 10.458 8.9282 8.9282 10.6845 9.567 8.0622 8.0622 7.1962 7.1962 5.4641 4.5981 3.732 4.5981 2.866 2.866 3.732 2.866 3.732 2 3.732 2 10.9189 10.9189 10.067 11.048 11.1867 10.3209 10.157 9.3765 8.9771 8.0622 8.0622 6.6592 6.3301 5.135 4.269 2.2554 2.654 3.732 2.3291 4.269 1.4631 4.269 1.4631 -0.25 -1.5547 -1.75 -0.25 -1.75 3.25 0.0547 -0.75 -0.25 -1.25 0.6411 1.0063 0.25 -1.75 -1.25 -0.25 -1.25 -1.75 -1.25 -2.75 0.25 1.25 -3.25 -2.75 1.75 1.75 2.75 2.75 -1.1647 -0.3353 -2.144 0.1389 1.0047 1.1433 1.1969 1.5963 0.8158 0.87 -2.37 0.06 -2.37 -3.06 0.06 0.3577 -0.3326 -3.87 -3.06 1.44 1.44 3.06 3.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 9 9 10 13 14 15 18 18 20 22 22 23 25 26 19 24 27 28 10 13 14 16 15 16 19 20 23 25 26 24 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 533 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371E07BA0000000000000000000000000000001600000003C588000000000005801F000001E00100000000E08C19A043FF092C81000A8023777740082802935022009D8A13864D88820FAC0DDD1842188689402C8C9E71881C00F88000000040200001000000008040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3,3-dimethylindolin-6-yl)-2-(4-pyridylmethylamino)pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2-(pyridin-4-ylmethylamino)-3-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3,3-dimethylindolin-6-yl)-2-(4-pyridylmethylamino)nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RAHBGWKEPAQNFF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 373.19026037 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H23N5O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 373.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CNC2=C1C=CC(=C2)NC(=O)C3=C(N=CC=C3)NCC4=CC=NC=C4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CNC2=C1C=CC(=C2)NC(=O)C3=C(N=CC=C3)NCC4=CC=NC=C4)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 373.19026037 28 0 0 0 0 0 0 0 1 -1