benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

C86H81Br4Cl2F11N15O12SSi+ — CID 159593373

IUPACbenzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCC(O)(C[N+](=O)[O-])c1cccnc1F.CC1(O)CNc2ncccc21.COC(=O)c1c[nH]c2nc(Br)ccc12.COC(=O)c1cn([Si](C(C)C)(C(C)C)C(C)C)c2nc(Br)ccc12.FC(F)(F)c1c[nH]c2ncccc12.Fc1ccccn1.O=C(Br)c1ccccc1.O=C(c1ccccc1)n1cc(C(F)(F)F)c2ccc(Br)nc21.O=S(Cl)Cl.O[n+]1cccc2c(C(F)(F)F)c[nH]c21
InChIInChI=1S/C18H27BrN2O2Si.C15H8BrF3N2O.C9H7BrN2O2.C8H5F3N2O.C8H5F3N2.C8H9FN2O3.C8H10N2O.C7H5BrO.C5H4FN.Cl2OS/c1-11(2)24(12(3)4,13(5)6)21-10-15(18(22)23-7)14-8-9-16(19)20-17(14)21;16-12-7-6-10-11(15(17,18)19)8-21(13(10)20-12)14(22)9-4-2-1-3-5-9;1-14-9(13)6-4-11-8-5(6)2-3-7(10)12-8;9-8(10,11)6-4-12-7-5(6)2-1-3-13(7)14;9-8(10,11)6-4-13-7-5(6)2-1-3-12-7;1-8(12,5-11(13)14)6-3-2-4-10-7(6)9;1-8(11)5-10-7-6(8)3-2-4-9-7;8-7(9)6-4-2-1-3-5-6;6-5-3-1-2-4-7-5;1-4(2)3/h8-13H,1-7H3;1-8H;2-4H,1H3,(H,11,12);1-4,14H;1-4H,(H,12,13);2-4,12H,5H2,1H3;2-4,11H,5H2,1H3,(H,9,10);1-5H;1-4H;/p+1
InChIKeyVRIIGDIXVDBIGF-UHFFFAOYSA-O
MW2176.34 g/mol
LogP22.42
Rot. Bonds11

About benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 159593373) has the molecular formula C86H81Br4Cl2F11N15O12SSi+ and a molecular weight of 2176.34 g/mol. Its IUPAC name is benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Namebenzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID159593373
Molecular FormulaC86H81Br4Cl2F11N15O12SSi+
Molecular Weight2176.34 g/mol
Exact Mass2170.16
IUPAC Namebenzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCC(O)(C[N+](=O)[O-])c1cccnc1F.CC1(O)CNc2ncccc21.COC(=O)c1c[nH]c2nc(Br)ccc12.COC(=O)c1cn([Si](C(C)C)(C(C)C)C(C)C)c2nc(Br)ccc12.FC(F)(F)c1c[nH]c2ncccc12.Fc1ccccn1.O=C(Br)c1ccccc1.O=C(c1ccccc1)n1cc(C(F)(F)F)c2ccc(Br)nc21.O=S(Cl)Cl.O[n+]1cccc2c(C(F)(F)F)c[nH]c21
InChIInChI=1S/C18H27BrN2O2Si.C15H8BrF3N2O.C9H7BrN2O2.C8H5F3N2O.C8H5F3N2.C8H9FN2O3.C8H10N2O.C7H5BrO.C5H4FN.Cl2OS/c1-11(2)24(12(3)4,13(5)6)21-10-15(18(22)23-7)14-8-9-16(19)20-17(14)21;16-12-7-6-10-11(15(17,18)19)8-21(13(10)20-12)14(22)9-4-2-1-3-5-9;1-14-9(13)6-4-11-8-5(6)2-3-7(10)12-8;9-8(10,11)6-4-12-7-5(6)2-1-3-13(7)14;9-8(10,11)6-4-13-7-5(6)2-1-3-12-7;1-8(12,5-11(13)14)6-3-2-4-10-7(6)9;1-8(11)5-10-7-6(8)3-2-4-9-7;8-7(9)6-4-2-1-3-5-6;6-5-3-1-2-4-7-5;1-4(2)3/h8-13H,1-7H3;1-8H;2-4H,1H3,(H,11,12);1-4,14H;1-4H,(H,12,13);2-4,12H,5H2,1H3;2-4,11H,5H2,1H3,(H,9,10);1-5H;1-4H;/p+1
InChIKeyVRIIGDIXVDBIGF-UHFFFAOYSA-O
XLogP22.42
TPSA371.01 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002176.34
LogP ≤ 522.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

sodium;benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;hydroxide
CID 158801446
N-benzyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;benzyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate;benzyl 1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-5-carboxylate;5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 157733312
N-benzyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;benzyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate;(5-benzylpyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;carbon dioxide;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 158203151
5-bromo-N-ethyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;tert-butyl 4-aminopiperidine-1-carboxylate;5-(cyclohexylmethyl)-N-ethyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;N-ethyl-5-[(1-prop-2-enoylpiperidin-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;methyl 5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 160757779

Frequently Asked Questions

What is the IUPAC name of benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine (CID 159593373) is benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine is CC(O)(C[N+](=O)[O-])c1cccnc1F.CC1(O)CNc2ncccc21.COC(=O)c1c[nH]c2nc(Br)ccc12.COC(=O)c1cn([Si](C(C)C)(C(C)C)C(C)C)c2nc(Br)ccc12.FC(F)(F)c1c[nH]c2ncccc12.Fc1ccccn1.O=C(Br)c1ccccc1.O=C(c1ccccc1)n1cc(C(F)(F)F)c2ccc(Br)nc21.O=S(Cl)Cl.O[n+]1cccc2c(C(F)(F)F)c[nH]c21.
What is the InChIKey of benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is VRIIGDIXVDBIGF-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27BrN2O2Si.C15H8BrF3N2O.C9H7BrN2O2.C8H5F3N2O.C8H5F3N2.C8H9FN2O3.C8H10N2O.C7H5BrO.C5H4FN.Cl2OS/c1-11(2)24(12(3)4,13(5)6)21-10-15(18(22)23-7)14-8-9-16(19)20-17(14)21;16-12-7-6-10-11(15(17,18)19)8-21(13(10)20-12)14(22)9-4-2-1-3-5-9;1-14-9(13)6-4-11-8-5(6)2-3-7(10)12-8;9-8(10,11)6-4-12-7-5(6)2-1-3-13(7)14;9-8(10,11)6-4-13-7-5(6)2-1-3-12-7;1-8(12,5-11(13)14)6-3-2-4-10-7(6)9;1-8(11)5-10-7-6(8)3-2-4-9-7;8-7(9)6-4-2-1-3-5-6;6-5-3-1-2-4-7-5;1-4(2)3/h8-13H,1-7H3;1-8H;2-4H,1H3,(H,11,12);1-4,14H;1-4H,(H,12,13);2-4,12H,5H2,1H3;2-4,11H,5H2,1H3,(H,9,10);1-5H;1-4H;/p+1.
What are the key properties of benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 2176.34 g/mol, XLogP of 22.42, 11 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 159593373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).