2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline;iodocopper;hydrochloride

C50H68BrClCuIN10O2S2Si2 — CID 158479518

IUPAC2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline;iodocopper;hydrochloride
SMILESCN(C)c1cccc(S)c1.CN(C)c1cccc(Sc2cnc3c(c2)c(-c2cnn(C)c2)cn3COCC[Si](C)(C)C)c1.Cl.Cn1cc(-c2cn(COCC[Si](C)(C)C)c3ncc(Br)cc23)cn1.[Cu]I
InChIInChI=1S/C25H33N5OSSi.C17H23BrN4OSi.C8H11NS.ClH.Cu.HI/c1-28(2)20-8-7-9-21(12-20)32-22-13-23-24(19-14-27-29(3)16-19)17-30(25(23)26-15-22)18-31-10-11-33(4,5)6;1-21-10-13(8-20-21)16-11-22(12-23-5-6-24(2,3)4)17-15(16)7-14(18)9-19-17;1-9(2)7-4-3-5-8(10)6-7;;;/h7-9,12-17H,10-11,18H2,1-6H3;7-11H,5-6,12H2,1-4H3;3-6,10H,1-2H3;1H;;1H/q;;;;+1;/p-1
InChIKeySVEUOISTWXFURU-UHFFFAOYSA-M
MW1267.27 g/mol
LogP13.82
Rot. Bonds16

About 2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline;iodocopper;hydrochloride

2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline;iodocopper;hydrochloride (PubChem CID 158479518) has the molecular formula C50H68BrClCuIN10O2S2Si2 and a molecular weight of 1267.27 g/mol. Its IUPAC name is 2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline;iodocopper;hydrochloride.

Molecular Properties

Compound Name2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline;iodocopper;hydrochloride
PubChem CID158479518
Molecular FormulaC50H68BrClCuIN10O2S2Si2
Molecular Weight1267.27 g/mol
Exact Mass1264.17
IUPAC Name2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline;iodocopper;hydrochloride
SMILESCN(C)c1cccc(S)c1.CN(C)c1cccc(Sc2cnc3c(c2)c(-c2cnn(C)c2)cn3COCC[Si](C)(C)C)c1.Cl.Cn1cc(-c2cn(COCC[Si](C)(C)C)c3ncc(Br)cc23)cn1.[Cu]I
InChIInChI=1S/C25H33N5OSSi.C17H23BrN4OSi.C8H11NS.ClH.Cu.HI/c1-28(2)20-8-7-9-21(12-20)32-22-13-23-24(19-14-27-29(3)16-19)17-30(25(23)26-15-22)18-31-10-11-33(4,5)6;1-21-10-13(8-20-21)16-11-22(12-23-5-6-24(2,3)4)17-15(16)7-14(18)9-19-17;1-9(2)7-4-3-5-8(10)6-7;;;/h7-9,12-17H,10-11,18H2,1-6H3;7-11H,5-6,12H2,1-4H3;3-6,10H,1-2H3;1H;;1H/q;;;;+1;/p-1
InChIKeySVEUOISTWXFURU-UHFFFAOYSA-M
XLogP13.82
TPSA96.22 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001267.27
LogP ≤ 513.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline;iodocopper;hydrochloride?
The IUPAC name of 2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline;iodocopper;hydrochloride (CID 158479518) is 2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline;iodocopper;hydrochloride.
What is the SMILES notation for 2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline;iodocopper;hydrochloride?
The canonical SMILES for 2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline;iodocopper;hydrochloride is CN(C)c1cccc(S)c1.CN(C)c1cccc(Sc2cnc3c(c2)c(-c2cnn(C)c2)cn3COCC[Si](C)(C)C)c1.Cl.Cn1cc(-c2cn(COCC[Si](C)(C)C)c3ncc(Br)cc23)cn1.[Cu]I.
What is the InChIKey of 2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline;iodocopper;hydrochloride?
The InChIKey is SVEUOISTWXFURU-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H33N5OSSi.C17H23BrN4OSi.C8H11NS.ClH.Cu.HI/c1-28(2)20-8-7-9-21(12-20)32-22-13-23-24(19-14-27-29(3)16-19)17-30(25(23)26-15-22)18-31-10-11-33(4,5)6;1-21-10-13(8-20-21)16-11-22(12-23-5-6-24(2,3)4)17-15(16)7-14(18)9-19-17;1-9(2)7-4-3-5-8(10)6-7;;;/h7-9,12-17H,10-11,18H2,1-6H3;7-11H,5-6,12H2,1-4H3;3-6,10H,1-2H3;1H;;1H/q;;;;+1;/p-1.
What are the key properties of 2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline;iodocopper;hydrochloride?
2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline;iodocopper;hydrochloride has a molecular weight of 1267.27 g/mol, XLogP of 13.82, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;3-(dimethylamino)benzenethiol;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline;iodocopper;hydrochloride is sourced from PubChem (CID 158479518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).