4-bromo-2-fluoro-1-nitrobenzene;4-bromo-2-N-methylbenzene-1,2-diamine;6-bromo-1-methyl-3H-indol-2-one;5-bromo-N-methyl-2-nitroaniline;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1-methyl-3H-indol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;methanamine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one

C83H91BBr4Cl3FIN17O11 — CID 162027931

IUPAC4-bromo-2-fluoro-1-nitrobenzene;4-bromo-2-N-methylbenzene-1,2-diamine;6-bromo-1-methyl-3H-indol-2-one;5-bromo-N-methyl-2-nitroaniline;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1-methyl-3H-indol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;methanamine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one
SMILESCN.CN1C(=O)Cc2ccc(-c3cc(Nc4ccc(Cl)cc4)nc(N4CCOCC4)n3)cc21.CN1C(=O)Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CN1C(=O)Cc2ccc(Br)cc21.CNc1cc(Br)ccc1N.CNc1cc(Br)ccc1[N+](=O)[O-].Clc1ccc(Nc2cc(Cl)nc(N3CCOCC3)n2)cc1.O=[N+]([O-])c1ccc(Br)cc1F.[2H]CI
InChIInChI=1S/C23H22ClN5O2.C15H20BNO3.C14H14Cl2N4O.C9H8BrNO.C7H7BrN2O2.C7H9BrN2.C6H3BrFNO2.CH3I.CH5N/c1-28-20-12-15(2-3-16(20)13-22(28)30)19-14-21(25-18-6-4-17(24)5-7-18)27-23(26-19)29-8-10-31-11-9-29;1-14(2)15(3,4)20-16(19-14)11-7-6-10-8-13(18)17(5)12(10)9-11;15-10-1-3-11(4-2-10)17-13-9-12(16)18-14(19-13)20-5-7-21-8-6-20;1-11-8-5-7(10)3-2-6(8)4-9(11)12;1-9-6-4-5(8)2-3-7(6)10(11)12;1-10-7-4-5(8)2-3-6(7)9;7-4-1-2-6(9(10)11)5(8)3-4;2*1-2/h2-7,12,14H,8-11,13H2,1H3,(H,25,26,27);6-7,9H,8H2,1-5H3;1-4,9H,5-8H2,(H,17,18,19);2-3,5H,4H2,1H3;2-4,9H,1H3;2-4,10H,9H2,1H3;1-3H;1H3;2H2,1H3/i;;;;;;;1D;
InChIKeyYVQBJCNETKZFLM-UGXRQETCSA-N
MW2086.44 g/mol
LogP18.33
Rot. Bonds12

About 4-bromo-2-fluoro-1-nitrobenzene;4-bromo-2-N-methylbenzene-1,2-diamine;6-bromo-1-methyl-3H-indol-2-one;5-bromo-N-methyl-2-nitroaniline;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1-methyl-3H-indol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;methanamine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one

4-bromo-2-fluoro-1-nitrobenzene;4-bromo-2-N-methylbenzene-1,2-diamine;6-bromo-1-methyl-3H-indol-2-one;5-bromo-N-methyl-2-nitroaniline;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1-methyl-3H-indol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;methanamine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one (PubChem CID 162027931) has the molecular formula C83H91BBr4Cl3FIN17O11 and a molecular weight of 2086.44 g/mol. Its IUPAC name is 4-bromo-2-fluoro-1-nitrobenzene;4-bromo-2-N-methylbenzene-1,2-diamine;6-bromo-1-methyl-3H-indol-2-one;5-bromo-N-methyl-2-nitroaniline;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1-methyl-3H-indol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;methanamine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one.

Molecular Properties

Compound Name4-bromo-2-fluoro-1-nitrobenzene;4-bromo-2-N-methylbenzene-1,2-diamine;6-bromo-1-methyl-3H-indol-2-one;5-bromo-N-methyl-2-nitroaniline;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1-methyl-3H-indol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;methanamine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one
PubChem CID162027931
Molecular FormulaC83H91BBr4Cl3FIN17O11
Molecular Weight2086.44 g/mol
Exact Mass2080.21
IUPAC Name4-bromo-2-fluoro-1-nitrobenzene;4-bromo-2-N-methylbenzene-1,2-diamine;6-bromo-1-methyl-3H-indol-2-one;5-bromo-N-methyl-2-nitroaniline;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1-methyl-3H-indol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;methanamine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one
SMILESCN.CN1C(=O)Cc2ccc(-c3cc(Nc4ccc(Cl)cc4)nc(N4CCOCC4)n3)cc21.CN1C(=O)Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CN1C(=O)Cc2ccc(Br)cc21.CNc1cc(Br)ccc1N.CNc1cc(Br)ccc1[N+](=O)[O-].Clc1ccc(Nc2cc(Cl)nc(N3CCOCC3)n2)cc1.O=[N+]([O-])c1ccc(Br)cc1F.[2H]CI
InChIInChI=1S/C23H22ClN5O2.C15H20BNO3.C14H14Cl2N4O.C9H8BrNO.C7H7BrN2O2.C7H9BrN2.C6H3BrFNO2.CH3I.CH5N/c1-28-20-12-15(2-3-16(20)13-22(28)30)19-14-21(25-18-6-4-17(24)5-7-18)27-23(26-19)29-8-10-31-11-9-29;1-14(2)15(3,4)20-16(19-14)11-7-6-10-8-13(18)17(5)12(10)9-11;15-10-1-3-11(4-2-10)17-13-9-12(16)18-14(19-13)20-5-7-21-8-6-20;1-11-8-5-7(10)3-2-6(8)4-9(11)12;1-9-6-4-5(8)2-3-7(6)10(11)12;1-10-7-4-5(8)2-3-6(7)9;7-4-1-2-6(9(10)11)5(8)3-4;2*1-2/h2-7,12,14H,8-11,13H2,1H3,(H,25,26,27);6-7,9H,8H2,1-5H3;1-4,9H,5-8H2,(H,17,18,19);2-3,5H,4H2,1H3;2-4,9H,1H3;2-4,10H,9H2,1H3;1-3H;1H3;2H2,1H3/i;;;;;;;1D;
InChIKeyYVQBJCNETKZFLM-UGXRQETCSA-N
XLogP18.33
TPSA342.33 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002086.44
LogP ≤ 518.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 4-bromo-2-fluoro-1-nitrobenzene;4-bromo-2-N-methylbenzene-1,2-diamine;6-bromo-1-methyl-3H-indol-2-one;5-bromo-N-methyl-2-nitroaniline;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1-methyl-3H-indol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;methanamine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one with MolForge

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Related Compounds

4-bromobenzene-1,2-diamine;6-bromo-1,3-dihydroindol-2-one;5-bromo-1,3-dimethylbenzimidazol-2-one;5-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1,3-dimethylbenzimidazol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one
CID 159514181
4-bromo-1-fluoro-2-nitrobenzene;5-bromo-3-methyl-1-(2-morpholin-4-ylethyl)benzimidazol-2-one;4-bromo-1-N-(2-morpholin-4-ylethyl)benzene-1,2-diamine;6-bromo-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one;4-bromo-N-(2-morpholin-4-ylethyl)-2-nitroaniline;5-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-3-methyl-1-(2-morpholin-4-ylethyl)benzimidazol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;dioxoplatinum;3-methyl-1-(2-morpholin-4-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one;2-morpholin-4-ylethanamine
CID 160478295
6-bromo-2-cyclopropyl-1-methylbenzimidazole;4-bromo-2-fluoro-1-nitrobenzene;4-bromo-2-N-methylbenzene-1,2-diamine;5-bromo-N-methyl-2-nitroaniline;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(2-cyclopropyl-3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;cyclopropanecarboxylic acid;2-cyclopropyl-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;methanamine
CID 160803463
4-bromo-2-N-cyclopropylbenzene-1,2-diamine;6-bromo-1-cyclopropylbenzimidazole;5-bromo-N-cyclopropyl-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(3-cyclopropylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;cyclopropanamine;1-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 161150655

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-1-nitrobenzene;4-bromo-2-N-methylbenzene-1,2-diamine;6-bromo-1-methyl-3H-indol-2-one;5-bromo-N-methyl-2-nitroaniline;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1-methyl-3H-indol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;methanamine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one?
The IUPAC name of 4-bromo-2-fluoro-1-nitrobenzene;4-bromo-2-N-methylbenzene-1,2-diamine;6-bromo-1-methyl-3H-indol-2-one;5-bromo-N-methyl-2-nitroaniline;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1-methyl-3H-indol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;methanamine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one (CID 162027931) is 4-bromo-2-fluoro-1-nitrobenzene;4-bromo-2-N-methylbenzene-1,2-diamine;6-bromo-1-methyl-3H-indol-2-one;5-bromo-N-methyl-2-nitroaniline;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1-methyl-3H-indol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;methanamine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one.
What is the SMILES notation for 4-bromo-2-fluoro-1-nitrobenzene;4-bromo-2-N-methylbenzene-1,2-diamine;6-bromo-1-methyl-3H-indol-2-one;5-bromo-N-methyl-2-nitroaniline;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1-methyl-3H-indol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;methanamine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one?
The canonical SMILES for 4-bromo-2-fluoro-1-nitrobenzene;4-bromo-2-N-methylbenzene-1,2-diamine;6-bromo-1-methyl-3H-indol-2-one;5-bromo-N-methyl-2-nitroaniline;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1-methyl-3H-indol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;methanamine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one is CN.CN1C(=O)Cc2ccc(-c3cc(Nc4ccc(Cl)cc4)nc(N4CCOCC4)n3)cc21.CN1C(=O)Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CN1C(=O)Cc2ccc(Br)cc21.CNc1cc(Br)ccc1N.CNc1cc(Br)ccc1[N+](=O)[O-].Clc1ccc(Nc2cc(Cl)nc(N3CCOCC3)n2)cc1.O=[N+]([O-])c1ccc(Br)cc1F.[2H]CI.
What is the InChIKey of 4-bromo-2-fluoro-1-nitrobenzene;4-bromo-2-N-methylbenzene-1,2-diamine;6-bromo-1-methyl-3H-indol-2-one;5-bromo-N-methyl-2-nitroaniline;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1-methyl-3H-indol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;methanamine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one?
The InChIKey is YVQBJCNETKZFLM-UGXRQETCSA-N. The full InChI is InChI=1S/C23H22ClN5O2.C15H20BNO3.C14H14Cl2N4O.C9H8BrNO.C7H7BrN2O2.C7H9BrN2.C6H3BrFNO2.CH3I.CH5N/c1-28-20-12-15(2-3-16(20)13-22(28)30)19-14-21(25-18-6-4-17(24)5-7-18)27-23(26-19)29-8-10-31-11-9-29;1-14(2)15(3,4)20-16(19-14)11-7-6-10-8-13(18)17(5)12(10)9-11;15-10-1-3-11(4-2-10)17-13-9-12(16)18-14(19-13)20-5-7-21-8-6-20;1-11-8-5-7(10)3-2-6(8)4-9(11)12;1-9-6-4-5(8)2-3-7(6)10(11)12;1-10-7-4-5(8)2-3-6(7)9;7-4-1-2-6(9(10)11)5(8)3-4;2*1-2/h2-7,12,14H,8-11,13H2,1H3,(H,25,26,27);6-7,9H,8H2,1-5H3;1-4,9H,5-8H2,(H,17,18,19);2-3,5H,4H2,1H3;2-4,9H,1H3;2-4,10H,9H2,1H3;1-3H;1H3;2H2,1H3/i;;;;;;;1D;.
What are the key properties of 4-bromo-2-fluoro-1-nitrobenzene;4-bromo-2-N-methylbenzene-1,2-diamine;6-bromo-1-methyl-3H-indol-2-one;5-bromo-N-methyl-2-nitroaniline;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1-methyl-3H-indol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;methanamine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one?
4-bromo-2-fluoro-1-nitrobenzene;4-bromo-2-N-methylbenzene-1,2-diamine;6-bromo-1-methyl-3H-indol-2-one;5-bromo-N-methyl-2-nitroaniline;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1-methyl-3H-indol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;methanamine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one has a molecular weight of 2086.44 g/mol, XLogP of 18.33, 12 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-1-nitrobenzene;4-bromo-2-N-methylbenzene-1,2-diamine;6-bromo-1-methyl-3H-indol-2-one;5-bromo-N-methyl-2-nitroaniline;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1-methyl-3H-indol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;methanamine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one is sourced from PubChem (CID 162027931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).