52221734 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 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 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 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 12 13 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 12 6 12 28 8 11 35 8 13 14 15 36 7 8 26 9 10 27 29 30 31 32 33 34 13 18 14 19 17 16 22 17 23 37 20 38 21 39 21 40 41 24 42 25 43 25 44 45 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 6 2 8 7 26 2 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 8.2619 6.7619 4.6783 4.6783 9.2506 6.2619 6.7619 5.2619 7.7619 6.2619 3.732 7.7619 3.732 8.2619 9.4598 8.5938 7.8568 2.866 2.866 2 2 10.3258 8.5938 10.3258 9.4598 6.8819 6.1419 6.4519 7.7619 8.3819 7.7619 6.7988 5.9519 5.7249 4.8709 9.6647 7.2501 2.866 2.866 1.4631 1.4631 10.8628 8.0569 10.8628 9.4598 1.5374 0.6714 2.3422 0.7327 -0.2977 1.5374 2.4035 1.5374 2.4035 3.2695 2.0374 0.6714 1.0374 -0.1946 -1.2695 -1.7695 -1.1024 2.5374 0.5374 2.0374 1.0374 -1.7695 -2.7695 -2.7695 -3.2695 1.5374 2.4035 0.1345 1.7835 2.4035 3.0235 3.5795 3.8064 2.9595 2.9315 0.1638 -1.2303 3.1574 -0.0826 2.3474 0.7274 -1.4595 -3.0795 -3.0795 -3.8895 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 11 11 13 14 15 15 16 16 18 19 20 22 23 24 8 11 8 13 14 15 2 13 18 19 17 16 22 17 23 20 21 21 24 25 25 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 482 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA000000000000000000000000000000162C0000030600000000000005801FE00001E00100000000D28C19F0433D0F6C99000A8032772740082802DA712A00999A1B874D88868F2C09DB1942108689602C8C9A71889809E00000000000200200000000000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methyl-propyl]-1H-indole-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1H-indole-2-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(1<I>R</I>)-1-(1<I>H</I>-benzimidazol-2-yl)-2-methylpropyl]-1<I>H</I>-indole-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1H-indole-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methyl-propyl]-1H-indole-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methyl-propyl]-1H-indole-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H20N4O/c1-12(2)18(19-22-15-9-5-6-10-16(15)23-19)24-20(25)17-11-13-7-3-4-8-14(13)21-17/h3-12,18,21H,1-2H3,(H,22,23)(H,24,25)/t18-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YDFHUEJKLNPGAA-GOSISDBHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.16371127 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H20N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(C1=NC2=CC=CC=C2N1)NC(=O)C3=CC4=CC=CC=C4N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)[C@H](C1=NC2=CC=CC=C2N1)NC(=O)C3=CC4=CC=CC=C4N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 73.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.16371127 25 1 1 0 0 0 0 0 1 -1