69615415 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 8 7 7 7 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 2 2 2 3 3 4 4 5 5 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 19 20 21 22 22 22 21 5 6 7 8 9 6 19 8 10 9 11 12 13 14 18 23 16 24 17 25 20 26 19 27 16 17 21 28 29 20 30 31 32 22 33 34 35 2 1 1 1 1 2 2 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 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 3.8 4.666 4.666 6.4783 3.8 5.5321 4.666 3.8 5.5321 2.9061 3.8 5.5321 2.9061 6.4783 4.666 3.8 5.5321 2 7.0619 2 4.666 5.5321 2.9132 3.2631 6.069 2.9132 6.6709 3.2631 6.069 1.4643 7.6819 1.4643 5.8421 6.069 5.2221 3.2673 -1.2327 -3.2327 -1.4279 -1.7327 -1.7327 -0.2327 -2.7327 -2.7327 -1.198 0.2673 0.2673 -3.2673 -3.0374 1.7673 1.2673 1.2673 -1.7118 -2.2327 -2.7535 2.7673 3.2673 -0.578 -0.0427 -0.0427 -3.8873 -3.6267 1.5773 1.5773 -1.3998 -2.2327 -3.0656 2.7304 3.5773 3.8043 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 5 7 7 8 9 10 11 12 13 14 15 15 18 5 6 8 9 6 19 8 10 11 12 13 14 18 16 17 20 19 16 17 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 419 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B20000000000000000000000000000001600000003C6080000000000058B1D000001E00000000000C0CC19F043FF0BF0C1000A803B677640082802D3512A009D8213874D88868F2C0DDD1942508688002C8C9A71889809E08000000000000201000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-pyrrolo[2,3-b]quinoxalin-9-ylphenyl)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(9-pyrrolo[2,3-b]quinoxalinyl)phenyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-pyrrolo[2,3-b]quinoxalin-9-ylphenyl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-pyrrolo[2,3-b]quinoxalin-9-ylphenyl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-pyrrolo[2,3-b]quinoxalin-9-ylphenyl)ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-pyrrolo[2,3-b]quinoxalin-9-ylphenyl)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H13N3O/c1-12(22)13-6-8-14(9-7-13)21-17-5-3-2-4-15(17)20-16-10-11-19-18(16)21/h2-11H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DIHSSHUEXNVWFH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.105862047 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H13N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=CC=C(C=C1)N2C3=CC=CC=C3N=C4C2=NC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=CC=C(C=C1)N2C3=CC=CC=C3N=C4C2=NC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 47.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.105862047 22 0 0 0 0 0 0 0 1 -1