17955304 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 7 7 8 9 10 10 11 12 13 13 15 15 15 14 11 8 22 12 6 9 12 7 10 8 11 9 16 13 17 14 15 14 18 19 20 21 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 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 2 3.732 5.855 5.1871 5.5443 4.5981 4.5981 5.5443 6.1279 3.732 3.732 5.855 2.866 2.866 6.8335 6.7479 3.732 2.3291 6.7056 7.4401 6.9613 6.4616 1.2498 2.2498 2.005 -2.2498 -0.555 -0.2502 0.7498 1.0545 0.2498 -0.7502 1.2498 -1.5055 -0.2502 0.7498 -1.7117 0.2498 -1.3702 -0.5602 -2.3184 -1.8396 -1.105 2.1329 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 10 11 13 6 9 7 10 8 11 9 13 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 276 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 000003718072300004100000000000000000000000016000000030000000000000005801F000001E0240080001AC0EC19E243EC6F30C1200A8033577540482802031662408D8203F6EB80A26E2D3929384700866C619D8DA1790C0A00E00002010020300020000402004060004000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(5-bromo-4-chloro-3-hydroxy-indol-1-yl)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(5-bromo-4-chloro-3-hydroxy-1-indolyl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(5-bromo-4-chloro-3-hydroxyindol-1-yl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(5-bromo-4-chloro-3-hydroxyindol-1-yl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(5-bromanyl-4-chloranyl-3-oxidanyl-indol-1-yl)ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(5-bromo-4-chloro-3-hydroxy-indol-1-yl)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H7BrClNO2/c1-5(14)13-4-8(15)9-7(13)3-2-6(11)10(9)12/h2-4,15H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DQYKDYVAYNNRER-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.93487 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H7BrClNO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 288.52 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N1C=C(C2=C1C=CC(=C2Cl)Br)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N1C=C(C2=C1C=CC(=C2Cl)Br)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 42.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.93487 15 0 0 0 0 0 0 0 1 -1