5-bromo-4-chloro-3,3-bis(prop-2-enyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-one

C19H26BrClN2O2Si — CID 156771651

IUPAC5-bromo-4-chloro-3,3-bis(prop-2-enyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-one
SMILESC=CCC1(CC=C)C(=O)N(COCC[Si](C)(C)C)c2ncc(Br)c(Cl)c21
InChIInChI=1S/C19H26BrClN2O2Si/c1-6-8-19(9-7-2)15-16(21)14(20)12-22-17(15)23(18(19)24)13-25-10-11-26(3,4)5/h6-7,12H,1-2,8-11,13H2,3-5H3
InChIKeyXSUQEABEBVBVNM-UHFFFAOYSA-N
MW457.87 g/mol
LogP5.55
Rot. Bonds9

About 5-bromo-4-chloro-3,3-bis(prop-2-enyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-one

5-bromo-4-chloro-3,3-bis(prop-2-enyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-one (PubChem CID 156771651) has the molecular formula C19H26BrClN2O2Si and a molecular weight of 457.87 g/mol. Its IUPAC name is 5-bromo-4-chloro-3,3-bis(prop-2-enyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name5-bromo-4-chloro-3,3-bis(prop-2-enyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-one
PubChem CID156771651
Molecular FormulaC19H26BrClN2O2Si
Molecular Weight457.87 g/mol
Exact Mass456.06
IUPAC Name5-bromo-4-chloro-3,3-bis(prop-2-enyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-one
SMILESC=CCC1(CC=C)C(=O)N(COCC[Si](C)(C)C)c2ncc(Br)c(Cl)c21
InChIInChI=1S/C19H26BrClN2O2Si/c1-6-8-19(9-7-2)15-16(21)14(20)12-22-17(15)23(18(19)24)13-25-10-11-26(3,4)5/h6-7,12H,1-2,8-11,13H2,3-5H3
InChIKeyXSUQEABEBVBVNM-UHFFFAOYSA-N
XLogP5.55
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.87
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-(2-trimethylsilylethoxymethyl)-3H-pyrrolo[2,3-b]pyridin-2-one
CID 66779522
2,3-dichloro-6-(2-trimethylsilylethoxymethyl)pyrrolo[3,4-b]pyrazine-5,7-dione
CID 15471535
2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,7-diazaspiro[3.4]octan-6-one
CID 156747130
2-[2-(5-bromo-4-chloro-3-iodopyrrolo[2,3-b]pyridin-1-yl)ethoxy]ethyl-trimethylsilane
CID 67280459
4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde
CID 86676739
3-nitroso-1'-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-2'-one
CID 87925267
2-[(4-bromo-6-chloroindol-1-yl)methoxy]ethyl-trimethylsilane
CID 140807311
2-[(7-bromo-3-iodopyrazolo[4,3-c]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 169114152
4-bromo-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-one
CID 166524443
3-bromo-5-chloro-2-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]amino]benzaldehyde
CID 171575075
N-[3-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-6-yl]phenyl]prop-2-enamide
CID 162528089
2-[(4-bromo-5-methoxypyrrolo[2,3-c]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 66599709

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-3,3-bis(prop-2-enyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of 5-bromo-4-chloro-3,3-bis(prop-2-enyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-one (CID 156771651) is 5-bromo-4-chloro-3,3-bis(prop-2-enyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 5-bromo-4-chloro-3,3-bis(prop-2-enyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for 5-bromo-4-chloro-3,3-bis(prop-2-enyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-one is C=CCC1(CC=C)C(=O)N(COCC[Si](C)(C)C)c2ncc(Br)c(Cl)c21.
What is the InChIKey of 5-bromo-4-chloro-3,3-bis(prop-2-enyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is XSUQEABEBVBVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrClN2O2Si/c1-6-8-19(9-7-2)15-16(21)14(20)12-22-17(15)23(18(19)24)13-25-10-11-26(3,4)5/h6-7,12H,1-2,8-11,13H2,3-5H3.
What are the key properties of 5-bromo-4-chloro-3,3-bis(prop-2-enyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-one?
5-bromo-4-chloro-3,3-bis(prop-2-enyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 457.87 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-3,3-bis(prop-2-enyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 156771651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).