6667368 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 8 8 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 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 9 9 9 10 10 11 11 12 12 13 16 16 18 18 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 16 44 14 15 9 15 29 10 11 30 14 17 34 17 18 37 17 19 14 16 28 13 15 12 20 13 21 31 32 33 19 24 25 22 35 23 36 23 38 39 26 40 27 41 27 42 43 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 9 4 16 14 28 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 9.2619 6.2619 9.7619 8.2619 10.7506 6.2619 4.6783 4.6783 7.7619 9.7619 10.9598 10.0938 9.3568 6.7619 9.2619 8.2619 5.2619 3.732 3.732 11.8258 10.0938 11.8258 10.9598 2.866 2.866 2 2 7.4519 7.9519 11.1647 8.7501 8.3695 7.6793 6.5719 12.3628 9.5569 4.8709 12.3628 10.9598 2.866 2.866 1.4631 1.4631 9.5719 2.1394 0.4074 1.2734 0.4074 -0.5617 2.1394 2.9442 1.3347 1.2734 -0.4586 -1.5335 -2.0335 -1.3664 1.2734 0.4074 2.1394 2.1394 2.6394 1.6394 -2.0335 -3.0335 -3.0335 -3.5335 3.1394 1.1394 2.6394 1.6394 0.7365 -0.1295 -0.1002 -1.4943 2.75 2.3515 2.6764 -1.7235 -3.3435 3.5335 -3.3435 -4.1535 3.7594 0.5194 2.9494 1.3294 2.6764 8 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 8 8 9 10 11 11 12 12 18 18 19 20 21 22 24 25 26 10 11 17 18 17 19 4 13 12 20 13 21 19 24 25 22 23 23 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 560 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 5 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 00000371E07BB000000000000000000000000000000162C0000030600000000000005801FE00001E00100800000C28E19E0631D0F6C99200A8032572740082802DA712A00999A1B874D88A78F6C09DB19461086AB702D8C9A71889809E00000000000200200000000000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-2-(1H-benzimidazol-2-ylamino)-1-(hydroxymethyl)-2-oxo-ethyl]-1H-indole-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropan-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-(1<I>H</I>-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropan-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-(1H-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1H-indole-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-oxidanyl-1-oxidanylidene-propan-2-yl]-1H-indole-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-2-(1H-benzimidazol-2-ylamino)-2-keto-1-methylol-ethyl]-1H-indole-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H17N5O3/c25-10-16(18(27)24-19-22-13-7-3-4-8-14(13)23-19)21-17(26)15-9-11-5-1-2-6-12(11)20-15/h1-9,16,20,25H,10H2,(H,21,26)(H2,22,23,24,27)/t16-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PPFKGTNADOWPCJ-INIZCTEOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 363.13313942 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H17N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 363.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C=C(N2)C(=O)NC(CO)C(=O)NC3=NC4=CC=CC=C4N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C=C(N2)C(=O)N[C@@H](CO)C(=O)NC3=NC4=CC=CC=C4N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 123 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 363.13313942 27 1 1 0 0 0 0 0 1 -1