52660071 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 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 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 5 5 5 6 6 6 6 7 7 8 8 8 10 10 10 11 11 11 12 12 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 13 7 13 34 9 12 35 9 14 15 18 39 7 8 10 27 9 28 11 29 30 31 32 33 36 37 38 14 17 15 20 16 19 40 21 41 19 23 24 22 42 22 43 44 25 45 26 46 26 47 48 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 1 1 1 2 1 2 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 6 7 8 10 27 1 1 7 2 6 9 28 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 8.2619 6.7619 4.6783 4.6783 9.2506 6.7619 6.2619 7.7619 5.2619 6.2619 8.2619 3.732 7.7619 3.732 8.2619 7.8568 2.866 9.4598 8.5938 2.866 2 2 10.3258 8.5938 10.3258 9.4598 6.1419 6.8819 7.6542 8.3445 6.7988 5.9519 5.7249 6.4519 4.8709 8.7988 8.5719 7.7249 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 2.4035 1.5374 2.4035 1.5374 3.2695 3.2695 2.0374 0.6714 1.0374 -0.1946 -1.1024 2.5374 -1.2695 -1.7695 0.5374 2.0374 1.0374 -1.7695 -2.7695 -2.7695 -3.2695 2.4035 1.5374 1.7929 2.1914 3.5795 3.8064 2.9595 0.1345 2.9315 2.9595 3.8064 3.5795 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 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 7 12 12 14 15 16 17 18 18 19 20 21 23 24 25 9 12 9 14 15 18 10 2 14 17 20 16 19 21 19 23 24 22 22 25 26 26 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 498 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 5 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-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methyl-butyl]-1H-indole-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1H-indole-2-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(1<I>S</I>,2<I>R</I>)-1-(1<I>H</I>-benzimidazol-2-yl)-2-methylbutyl]-1<I>H</I>-indole-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1H-indole-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methyl-butyl]-1H-indole-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methyl-butyl]-1H-indole-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H22N4O/c1-3-13(2)19(20-23-16-10-6-7-11-17(16)24-20)25-21(26)18-12-14-8-4-5-9-15(14)22-18/h4-13,19,22H,3H2,1-2H3,(H,23,24)(H,25,26)/t13-,19+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FIABQYZGVZZHPY-YJYMSZOUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.17936134 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H22N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(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@@H](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 2021.05.07 346.17936134 26 2 2 0 0 0 0 0 1 -1