2-[[6-chloro-3-(5-methoxy-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane

C21H26ClN3O3Si — CID 170688403

IUPAC2-[[6-chloro-3-(5-methoxy-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
SMILESCOc1cc2ncoc2cc1C1CN(COCC[Si](C)(C)C)c2nc(Cl)ccc21
InChIInChI=1S/C21H26ClN3O3Si/c1-26-18-10-17-19(28-12-23-17)9-15(18)16-11-25(13-27-7-8-29(2,3)4)21-14(16)5-6-20(22)24-21/h5-6,9-10,12,16H,7-8,11,13H2,1-4H3
InChIKeyWJCSGFDHEAHLSV-UHFFFAOYSA-N
MW432.00 g/mol
LogP5.15
Rot. Bonds7

About 2-[[6-chloro-3-(5-methoxy-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane

2-[[6-chloro-3-(5-methoxy-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 170688403) has the molecular formula C21H26ClN3O3Si and a molecular weight of 432.00 g/mol. Its IUPAC name is 2-[[6-chloro-3-(5-methoxy-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[6-chloro-3-(5-methoxy-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID170688403
Molecular FormulaC21H26ClN3O3Si
Molecular Weight432.00 g/mol
Exact Mass431.14
IUPAC Name2-[[6-chloro-3-(5-methoxy-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
SMILESCOc1cc2ncoc2cc1C1CN(COCC[Si](C)(C)C)c2nc(Cl)ccc21
InChIInChI=1S/C21H26ClN3O3Si/c1-26-18-10-17-19(28-12-23-17)9-15(18)16-11-25(13-27-7-8-29(2,3)4)21-14(16)5-6-20(22)24-21/h5-6,9-10,12,16H,7-8,11,13H2,1-4H3
InChIKeyWJCSGFDHEAHLSV-UHFFFAOYSA-N
XLogP5.15
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.00
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-3-(5-methoxy-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[6-chloro-3-(5-methoxy-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (CID 170688403) is 2-[[6-chloro-3-(5-methoxy-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[6-chloro-3-(5-methoxy-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[6-chloro-3-(5-methoxy-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is COc1cc2ncoc2cc1C1CN(COCC[Si](C)(C)C)c2nc(Cl)ccc21.
What is the InChIKey of 2-[[6-chloro-3-(5-methoxy-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is WJCSGFDHEAHLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3Si/c1-26-18-10-17-19(28-12-23-17)9-15(18)16-11-25(13-27-7-8-29(2,3)4)21-14(16)5-6-20(22)24-21/h5-6,9-10,12,16H,7-8,11,13H2,1-4H3.
What are the key properties of 2-[[6-chloro-3-(5-methoxy-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
2-[[6-chloro-3-(5-methoxy-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 432.00 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-3-(5-methoxy-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 170688403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).