2-[(3-bromo-2,4-dichloro-5-nitropyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane

C13H16BrCl2N3O3Si — CID 162432458

IUPAC2-[(3-bromo-2,4-dichloro-5-nitropyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1c(Cl)c(Br)c2c(Cl)c([N+](=O)[O-])cnc21
InChIInChI=1S/C13H16BrCl2N3O3Si/c1-23(2,3)5-4-22-7-18-12(16)10(14)9-11(15)8(19(20)21)6-17-13(9)18/h6H,4-5,7H2,1-3H3
InChIKeyYZEDYOMGGMJDLF-UHFFFAOYSA-N
MW441.19 g/mol
LogP5.33
Rot. Bonds6

About 2-[(3-bromo-2,4-dichloro-5-nitropyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane

2-[(3-bromo-2,4-dichloro-5-nitropyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane (PubChem CID 162432458) has the molecular formula C13H16BrCl2N3O3Si and a molecular weight of 441.19 g/mol. Its IUPAC name is 2-[(3-bromo-2,4-dichloro-5-nitropyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[(3-bromo-2,4-dichloro-5-nitropyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
PubChem CID162432458
Molecular FormulaC13H16BrCl2N3O3Si
Molecular Weight441.19 g/mol
Exact Mass438.95
IUPAC Name2-[(3-bromo-2,4-dichloro-5-nitropyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1c(Cl)c(Br)c2c(Cl)c([N+](=O)[O-])cnc21
InChIInChI=1S/C13H16BrCl2N3O3Si/c1-23(2,3)5-4-22-7-18-12(16)10(14)9-11(15)8(19(20)21)6-17-13(9)18/h6H,4-5,7H2,1-3H3
InChIKeyYZEDYOMGGMJDLF-UHFFFAOYSA-N
XLogP5.33
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.19
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,4-dichloro-5-nitropyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[(3-bromo-2,4-dichloro-5-nitropyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane (CID 162432458) is 2-[(3-bromo-2,4-dichloro-5-nitropyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[(3-bromo-2,4-dichloro-5-nitropyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[(3-bromo-2,4-dichloro-5-nitropyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1c(Cl)c(Br)c2c(Cl)c([N+](=O)[O-])cnc21.
What is the InChIKey of 2-[(3-bromo-2,4-dichloro-5-nitropyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane?
The InChIKey is YZEDYOMGGMJDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrCl2N3O3Si/c1-23(2,3)5-4-22-7-18-12(16)10(14)9-11(15)8(19(20)21)6-17-13(9)18/h6H,4-5,7H2,1-3H3.
What are the key properties of 2-[(3-bromo-2,4-dichloro-5-nitropyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane?
2-[(3-bromo-2,4-dichloro-5-nitropyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane has a molecular weight of 441.19 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,4-dichloro-5-nitropyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 162432458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).