57539033 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 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 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 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 13 14 15 15 16 17 18 18 19 19 20 20 21 22 22 23 23 23 24 24 25 26 26 27 27 28 28 29 14 7 11 13 8 14 38 12 15 42 12 16 17 19 23 9 12 30 9 10 31 32 33 11 34 35 36 37 39 40 41 17 16 20 22 18 21 43 21 26 24 44 27 25 45 46 47 48 25 49 50 28 51 29 52 29 53 54 2 1 1 1 1 1 1 1 1 1 2 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 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 7 2 12 9 30 2 1 8 3 9 10 31 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 9.7619 6.7619 8.2619 4.6783 4.6783 10.7506 6.2619 7.7619 6.7619 8.2619 7.7619 5.2619 6.2619 9.2619 3.732 3.732 9.7619 9.3568 10.9598 2.866 10.0938 2.866 11.4184 2 2 11.8258 10.0938 11.8258 10.9598 5.8369 7.4519 6.1793 6.8695 8.7368 8.7368 8.3445 7.6542 7.9519 6.7988 5.9519 5.7249 4.8709 8.7501 2.866 2.866 11.8799 11.8325 10.957 1.4631 1.4631 12.3628 9.5569 12.3628 10.9598 1.1044 2.8365 0.2384 2.7752 1.1657 -0.7307 1.9704 1.1044 1.1044 1.9704 2.8365 1.9704 3.7025 0.2384 2.4704 1.4704 -0.6276 -1.5354 -1.7025 2.9704 -2.2025 0.9704 0.0136 2.4704 1.4704 -2.2025 -3.2025 -3.2025 -3.7025 1.2343 0.5675 0.8924 0.4938 1.5719 2.369 3.0485 3.447 -0.2985 4.0125 4.2394 3.3925 3.3645 -1.6633 3.5904 0.3504 -0.4004 0.4751 0.4277 2.7804 1.1604 -1.8925 -3.5125 -3.5125 -4.3225 8 8 8 8 8 8 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 7 8 15 15 16 17 18 19 19 20 21 22 24 26 27 28 12 15 12 16 17 19 30 3 16 20 22 18 21 21 26 24 27 25 25 28 29 29 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 600 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA000000000000000000000000000000162C000003C608000000000005801FE00001E00100000000C28C19F0433D0F7CD9000A8032772740082802DA712A009D9A1B874D88868F2C0DDB1942108689602C8C9A71889809E00000000000200200000000000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methyl-4-piperidyl]-1-methyl-indole-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methyl-4-piperidinyl]-1-methyl-2-indolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(2<I>R</I>,4<I>R</I>)-2-(1<I>H</I>-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-1-methylindole-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-1-methylindole-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methyl-piperidin-4-yl]-1-methyl-indole-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methyl-4-piperidyl]-1-methyl-indole-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H25N5O/c1-27-12-11-16(14-20(27)22-25-17-8-4-5-9-18(17)26-22)24-23(29)21-13-15-7-3-6-10-19(15)28(21)2/h3-10,13,16,20H,11-12,14H2,1-2H3,(H,24,29)(H,25,26)/t16-,20-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VHZBGNJPQRSRQQ-OXQOHEQNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.20591044 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H25N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCC(CC1C2=NC3=CC=CC=C3N2)NC(=O)C4=CC5=CC=CC=C5N4C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CC[C@H](C[C@@H]1C2=NC3=CC=CC=C3N2)NC(=O)C4=CC5=CC=CC=C5N4C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.20591044 29 2 2 0 0 0 0 0 1 -1