16219401 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 8 7 7 7 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 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 9 9 9 10 11 12 13 13 14 14 16 16 16 17 17 18 19 19 20 20 21 15 7 8 16 12 15 29 11 21 6 8 10 7 13 14 22 10 11 15 23 12 19 17 24 18 25 26 27 28 18 30 31 20 32 21 33 34 2 1 1 1 1 1 1 1 2 1 2 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 9 11 15 10 5 23 3 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 6.2619 7.5675 4.6783 2.866 5.9674 6.3726 7.3667 6.7044 4.6783 4.9889 3.732 3.732 5.969 7.9573 5.2619 8.4789 6.5596 7.5537 2.866 2 2 6.6375 4.5749 5.3526 8.5737 8.2238 9.044 8.734 4.8709 6.3094 7.9199 2.866 1.4631 1.4631 -1.5986 0.1891 -2.4033 -0.5986 0.3629 1.2707 1.1627 -0.3042 -0.7938 0.1567 -1.0986 -2.0986 2.1856 1.9697 -1.5986 -0.2223 2.9926 2.8846 -2.5986 -2.0986 -1.0986 -0.9206 0.6182 2.2526 1.9028 -0.7874 -0.4775 0.3427 -2.9926 3.5599 3.385 -3.2186 -2.4086 -0.7886 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 8 2 2 4 4 5 5 6 6 7 9 11 12 13 14 17 19 20 7 8 11 21 6 8 7 13 14 10 12 19 17 18 18 20 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 461 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B2000000000000000000000000000000162C000003C400000000000005801FC00001E00100000000C08C19E043EC0F3CC1000A8033577540082802031122008D8213874D80860FAC0D591942008609400C8C9871C88C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(1-methylindol-3-yl)methylene]-1H-pyrrolo[3,2-b]pyridin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(1-methyl-3-indolyl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(1-methylindol-3-yl)methylidene]-1<I>H</I>-pyrrolo[3,2-b]pyridin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(1-methylindol-3-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(1-methylindol-3-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(1-methylindol-3-yl)methylene]-1H-pyrrolo[3,2-b]pyridin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H13N3O/c1-20-10-11(12-5-2-3-7-15(12)20)9-13-16-14(19-17(13)21)6-4-8-18-16/h2-10H,1H3,(H,19,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NXNQLECPAXXYTR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 275.105862047 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H13N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 275.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C=C(C2=CC=CC=C21)C=C3C4=C(C=CC=N4)NC3=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C=C(C2=CC=CC=C21)C=C3C4=C(C=CC=N4)NC3=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 275.105862047 21 0 0 0 1 0 1 0 1 -1