(1-cyano-2-methylpropan-2-yl) 4-bromo-2,6-dimethyl-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-3-carboxylate

C21H30BrN3O4Si — CID 140834478

IUPAC(1-cyano-2-methylpropan-2-yl) 4-bromo-2,6-dimethyl-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCc1c(C(=O)OC(C)(C)CC#N)c2c(Br)cn(C)c(=O)c2n1COCC[Si](C)(C)C
InChIInChI=1S/C21H30BrN3O4Si/c1-14-16(20(27)29-21(2,3)8-9-23)17-15(22)12-24(4)19(26)18(17)25(14)13-28-10-11-30(5,6)7/h12H,8,10-11,13H2,1-7H3
InChIKeyMWMRKSAOEAFSHE-UHFFFAOYSA-N
MW496.48 g/mol
LogP4.57
Rot. Bonds8

About (1-cyano-2-methylpropan-2-yl) 4-bromo-2,6-dimethyl-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-3-carboxylate

(1-cyano-2-methylpropan-2-yl) 4-bromo-2,6-dimethyl-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-3-carboxylate (PubChem CID 140834478) has the molecular formula C21H30BrN3O4Si and a molecular weight of 496.48 g/mol. Its IUPAC name is (1-cyano-2-methylpropan-2-yl) 4-bromo-2,6-dimethyl-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Name(1-cyano-2-methylpropan-2-yl) 4-bromo-2,6-dimethyl-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-3-carboxylate
PubChem CID140834478
Molecular FormulaC21H30BrN3O4Si
Molecular Weight496.48 g/mol
Exact Mass495.12
IUPAC Name(1-cyano-2-methylpropan-2-yl) 4-bromo-2,6-dimethyl-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCc1c(C(=O)OC(C)(C)CC#N)c2c(Br)cn(C)c(=O)c2n1COCC[Si](C)(C)C
InChIInChI=1S/C21H30BrN3O4Si/c1-14-16(20(27)29-21(2,3)8-9-23)17-15(22)12-24(4)19(26)18(17)25(14)13-28-10-11-30(5,6)7/h12H,8,10-11,13H2,1-7H3
InChIKeyMWMRKSAOEAFSHE-UHFFFAOYSA-N
XLogP4.57
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-bromo-2,6-dimethyl-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-3-carboxylate
CID 140834477
4-bromo-N,2,6-trimethyl-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-3-carboxamide
CID 140834480
4-bromo-5-(1-cyano-2-methylpropan-2-yl)-2,6-dimethyl-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-3-carboxylic acid
CID 151475971
4-bromo-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-one
CID 166524443
6-bromo-1,5-dimethyl-3-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione
CID 123772393
methyl 5-bromo-2-methyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 153484145
ethyl 3-bromo-4-(2-trimethylsilylethoxymethyl)furo[3,2-b]pyrrole-5-carboxylate
CID 178180599
ethyl 2-[3-bromo-4-oxo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]acetate
CID 165392709
4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indole-7-carboxamide
CID 131747440
4-[3-[4-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-oxopropyl]benzonitrile
CID 58506045
ethyl 4,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxylate
CID 59180122
methyl 3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
CID 71267034

Frequently Asked Questions

What is the IUPAC name of (1-cyano-2-methylpropan-2-yl) 4-bromo-2,6-dimethyl-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-3-carboxylate?
The IUPAC name of (1-cyano-2-methylpropan-2-yl) 4-bromo-2,6-dimethyl-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-3-carboxylate (CID 140834478) is (1-cyano-2-methylpropan-2-yl) 4-bromo-2,6-dimethyl-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for (1-cyano-2-methylpropan-2-yl) 4-bromo-2,6-dimethyl-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for (1-cyano-2-methylpropan-2-yl) 4-bromo-2,6-dimethyl-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-3-carboxylate is Cc1c(C(=O)OC(C)(C)CC#N)c2c(Br)cn(C)c(=O)c2n1COCC[Si](C)(C)C.
What is the InChIKey of (1-cyano-2-methylpropan-2-yl) 4-bromo-2,6-dimethyl-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-3-carboxylate?
The InChIKey is MWMRKSAOEAFSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN3O4Si/c1-14-16(20(27)29-21(2,3)8-9-23)17-15(22)12-24(4)19(26)18(17)25(14)13-28-10-11-30(5,6)7/h12H,8,10-11,13H2,1-7H3.
What are the key properties of (1-cyano-2-methylpropan-2-yl) 4-bromo-2,6-dimethyl-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-3-carboxylate?
(1-cyano-2-methylpropan-2-yl) 4-bromo-2,6-dimethyl-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-3-carboxylate has a molecular weight of 496.48 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyano-2-methylpropan-2-yl) 4-bromo-2,6-dimethyl-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 140834478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).