[3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane

C22H30BrN3Si — CID 58442116

IUPAC[3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane
SMILESCC(C)[Si](C(C)C)(C(C)C)n1cc(Cc2ccc(Br)nc2)c2cccnc21
InChIInChI=1S/C22H30BrN3Si/c1-15(2)27(16(3)4,17(5)6)26-14-19(20-8-7-11-24-22(20)26)12-18-9-10-21(23)25-13-18/h7-11,13-17H,12H2,1-6H3
InChIKeyAOAOYJZYUCZZRV-UHFFFAOYSA-N
MW444.49 g/mol
LogP6.81
Rot. Bonds6

About [3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane

[3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane (PubChem CID 58442116) has the molecular formula C22H30BrN3Si and a molecular weight of 444.49 g/mol. Its IUPAC name is [3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane
PubChem CID58442116
Molecular FormulaC22H30BrN3Si
Molecular Weight444.49 g/mol
Exact Mass443.14
IUPAC Name[3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane
SMILESCC(C)[Si](C(C)C)(C(C)C)n1cc(Cc2ccc(Br)nc2)c2cccnc21
InChIInChI=1S/C22H30BrN3Si/c1-15(2)27(16(3)4,17(5)6)26-14-19(20-8-7-11-24-22(20)26)12-18-9-10-21(23)25-13-18/h7-11,13-17H,12H2,1-6H3
InChIKeyAOAOYJZYUCZZRV-UHFFFAOYSA-N
XLogP6.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane?
The IUPAC name of [3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane (CID 58442116) is [3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane.
What is the SMILES notation for [3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane?
The canonical SMILES for [3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane is CC(C)[Si](C(C)C)(C(C)C)n1cc(Cc2ccc(Br)nc2)c2cccnc21.
What is the InChIKey of [3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane?
The InChIKey is AOAOYJZYUCZZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrN3Si/c1-15(2)27(16(3)4,17(5)6)26-14-19(20-8-7-11-24-22(20)26)12-18-9-10-21(23)25-13-18/h7-11,13-17H,12H2,1-6H3.
What are the key properties of [3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane?
[3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane has a molecular weight of 444.49 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-bromo-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane is sourced from PubChem (CID 58442116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).