53340536 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 55 56 57 58 59 60 61 62 63 64 65 66 8 8 8 7 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 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 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 21 22 24 24 25 25 26 27 27 28 29 29 30 30 31 31 32 32 33 33 34 35 35 36 12 20 21 12 13 14 15 16 20 11 21 55 22 25 56 23 27 58 23 28 11 17 18 19 12 37 15 38 39 16 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 23 22 24 26 57 26 29 30 28 31 32 33 59 34 60 35 61 36 62 34 63 64 36 65 66 2 2 2 1 1 1 1 1 1 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 1 1 1 1 1 1 2 1 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 11 6 10 12 37 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 55 56 57 58 59 60 61 62 63 64 65 66 7.7619 12.7619 6.7619 9.2619 11.2619 6.7619 4.6783 12.3568 13.7506 8.2619 7.7619 8.2619 9.7619 9.7619 10.7619 10.7619 8.7619 7.3958 9.1279 12.2619 6.2619 5.2619 12.7619 4.6783 3.732 3.732 13.0938 13.9598 2.866 2.866 13.0938 14.8258 2 2 13.9598 14.8258 7.4519 9.1793 9.8695 9.8695 9.1793 10.6542 11.3445 11.3445 10.6542 8.2249 9.0719 9.2988 7.0858 6.8589 7.7058 9.4379 9.6648 8.8179 6.4519 4.8709 4.8709 11.7501 2.866 2.866 12.5568 15.3628 1.4631 1.4631 13.9598 15.3628 0.4586 -1.2734 -3.0055 -0.4074 -0.4074 -1.2734 -2.9442 1.3664 0.5617 -2.1394 -1.2734 -0.4074 -1.2734 0.4586 -1.2734 0.4586 -3.0055 -2.6394 -1.6394 -0.4074 -2.1394 -2.1394 0.4586 -1.3347 -2.6394 -1.6394 2.0335 1.5335 -3.1394 -1.1394 3.0335 2.0335 -2.6394 -1.6394 3.5335 3.0335 -0.7365 -1.4855 -1.884 1.0692 0.6707 -1.884 -1.4855 0.6707 1.0692 -3.3155 -3.5424 -2.6955 -2.1025 -2.9494 -3.1764 -2.1764 -1.3294 -1.1025 -0.7365 -3.5335 -0.7454 1.4943 -3.7594 -0.5194 3.3435 1.7235 -2.9494 -1.3294 4.1535 3.3435 8 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 9 11 22 24 25 25 26 27 27 28 29 30 31 32 33 35 22 25 23 27 23 28 6 24 26 26 29 30 28 31 32 33 34 35 36 34 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 836 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E07BB000000000000000000000000000000162C000003C608000000000005801FE00001E00100000000E28C19F0433D0F7C99000A8032772740082802DA712A00999A1B874D88868F2C09DB1942108689602C8C9A71889809F00000000000200200000000000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-1-[4-(1H-benzimidazole-2-carbonyl)piperazine-1-carbonyl]-2,2-dimethyl-propyl]-1H-indole-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S)-1-[4-[1H-benzimidazol-2-yl(oxo)methyl]-1-piperazinyl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(2<I>S</I>)-1-[4-(1<I>H</I>-benzimidazole-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1<I>H</I>-indole-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S)-1-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S)-1-[4-(1H-benzimidazol-2-ylcarbonyl)piperazin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]-1H-indole-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-1-[4-(1H-benzimidazole-2-carbonyl)piperazine-1-carbonyl]-2,2-dimethyl-propyl]-1H-indole-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H30N6O3/c1-27(2,3)22(31-24(34)21-16-17-8-4-5-9-18(17)28-21)25(35)32-12-14-33(15-13-32)26(36)23-29-19-10-6-7-11-20(19)30-23/h4-11,16,22,28H,12-15H2,1-3H3,(H,29,30)(H,31,34)/t22-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GCEYHHVCEYGIDJ-JOCHJYFZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 486.23793884 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H30N6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 486.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)C(C(=O)N1CCN(CC1)C(=O)C2=NC3=CC=CC=C3N2)NC(=O)C4=CC5=CC=CC=C5N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)[C@@H](C(=O)N1CCN(CC1)C(=O)C2=NC3=CC=CC=C3N2)NC(=O)C4=CC5=CC=CC=C5N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 114 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 486.23793884 36 1 1 0 0 0 0 0 1 -1