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

C21H30BrN3O4Si — CID 151475971

IUPAC4-bromo-5-(1-cyano-2-methylpropan-2-yl)-2,6-dimethyl-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-3-carboxylic acid
SMILESCc1c(C(=O)O)c2c(Br)c(C(C)(C)CC#N)n(C)c(=O)c2n1COCC[Si](C)(C)C
InChIInChI=1S/C21H30BrN3O4Si/c1-13-14(20(27)28)15-16(22)18(21(2,3)8-9-23)24(4)19(26)17(15)25(13)12-29-10-11-30(5,6)7/h8,10-12H2,1-7H3,(H,27,28)
InChIKeyPLLIWNSFNATZBD-UHFFFAOYSA-N
MW496.48 g/mol
LogP4.61
Rot. Bonds8

About 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

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 (PubChem CID 151475971) has the molecular formula C21H30BrN3O4Si and a molecular weight of 496.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-bromo-5-(1-cyano-2-methylpropan-2-yl)-2,6-dimethyl-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-3-carboxylic acid
PubChem CID151475971
Molecular FormulaC21H30BrN3O4Si
Molecular Weight496.48 g/mol
Exact Mass495.12
IUPAC Name4-bromo-5-(1-cyano-2-methylpropan-2-yl)-2,6-dimethyl-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-3-carboxylic acid
SMILESCc1c(C(=O)O)c2c(Br)c(C(C)(C)CC#N)n(C)c(=O)c2n1COCC[Si](C)(C)C
InChIInChI=1S/C21H30BrN3O4Si/c1-13-14(20(27)28)15-16(22)18(21(2,3)8-9-23)24(4)19(26)17(15)25(13)12-29-10-11-30(5,6)7/h8,10-12H2,1-7H3,(H,27,28)
InChIKeyPLLIWNSFNATZBD-UHFFFAOYSA-N
XLogP4.61
TPSA97.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(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
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
6-bromo-1,5-dimethyl-3-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione
CID 123772393
2-methyl-3-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylic acid
CID 166022930
5-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 131747900
2-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-4,5-dicarbonitrile
CID 19778352
methyl 5-bromo-2-methyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 153484145
4-[3-[4-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-oxopropyl]benzonitrile
CID 58506045
5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid
CID 175958107
8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 90440986
tert-butyl 4-[5-bromo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]piperazine-1-carboxylate
CID 176911029

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C(=O)O)c2c(Br)c(C(C)(C)CC#N)n(C)c(=O)c2n1COCC[Si](C)(C)C.
What is the InChIKey of 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?
The InChIKey is PLLIWNSFNATZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN3O4Si/c1-13-14(20(27)28)15-16(22)18(21(2,3)8-9-23)24(4)19(26)17(15)25(13)12-29-10-11-30(5,6)7/h8,10-12H2,1-7H3,(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 496.48 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 151475971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).