[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-iodopyrrolo[3,2-b]pyridin-1-yl]-tri(propan-2-yl)silane

C21H30IN3OSi — CID 123413559

About [6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-iodopyrrolo[3,2-b]pyridin-1-yl]-tri(propan-2-yl)silane

[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-iodopyrrolo[3,2-b]pyridin-1-yl]-tri(propan-2-yl)silane (PubChem CID 123413559) has the molecular formula C21H30IN3OSi and a molecular weight of 495.48 g/mol. Its IUPAC name is [6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-iodopyrrolo[3,2-b]pyridin-1-yl]-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: [6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-iodopyrrolo[3,2-b]pyridin-1-yl]-tri(propan-2-yl)silane
• PubChem CID: 123413559
• Molecular Formula: C21H30IN3OSi
• Molecular Weight: 495.48 g/mol
• Exact Mass: 495.12
• IUPAC Name: [6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-iodopyrrolo[3,2-b]pyridin-1-yl]-tri(propan-2-yl)silane
• SMILES: Cc1noc(C)c1-c1cnc2c(I)cn([Si](C(C)C)(C(C)C)C(C)C)c2c1
• InChI: InChI=1S/C21H30IN3OSi/c1-12(2)27(13(3)4,14(5)6)25-11-18(22)21-19(25)9-17(10-23-21)20-15(7)24-26-16(20)8/h9-14H,1-8H3
• InChIKey: FDFXMYMFRLIFTC-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.48
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-iodopyrrolo[3,2-b]pyridin-1-yl]-tri(propan-2-yl)silane?

The IUPAC name of [6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-iodopyrrolo[3,2-b]pyridin-1-yl]-tri(propan-2-yl)silane (CID 123413559) is [6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-iodopyrrolo[3,2-b]pyridin-1-yl]-tri(propan-2-yl)silane.

What is the SMILES notation for [6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-iodopyrrolo[3,2-b]pyridin-1-yl]-tri(propan-2-yl)silane?

The canonical SMILES for [6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-iodopyrrolo[3,2-b]pyridin-1-yl]-tri(propan-2-yl)silane is Cc1noc(C)c1-c1cnc2c(I)cn([Si](C(C)C)(C(C)C)C(C)C)c2c1.

What is the InChIKey of [6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-iodopyrrolo[3,2-b]pyridin-1-yl]-tri(propan-2-yl)silane?

The InChIKey is FDFXMYMFRLIFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30IN3OSi/c1-12(2)27(13(3)4,14(5)6)25-11-18(22)21-19(25)9-17(10-23-21)20-15(7)24-26-16(20)8/h9-14H,1-8H3.

What are the key properties of [6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-iodopyrrolo[3,2-b]pyridin-1-yl]-tri(propan-2-yl)silane?

[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-iodopyrrolo[3,2-b]pyridin-1-yl]-tri(propan-2-yl)silane has a molecular weight of 495.48 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-iodopyrrolo[3,2-b]pyridin-1-yl]-tri(propan-2-yl)silane is sourced from PubChem (CID 123413559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).