2-[(5-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane

C13H19BrN2OS — CID 155096535

IUPAC2-[(5-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)CCOCn1ccc2cc(Br)cnc21
InChIInChI=1S/C13H19BrN2OS/c1-18(2,3)7-6-17-10-16-5-4-11-8-12(14)9-15-13(11)16/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyZMSSCNNZYLIOBT-UHFFFAOYSA-N
MW331.28 g/mol
LogP3.47
Rot. Bonds5

About 2-[(5-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane

2-[(5-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane (PubChem CID 155096535) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is 2-[(5-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name2-[(5-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane
PubChem CID155096535
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name2-[(5-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)CCOCn1ccc2cc(Br)cnc21
InChIInChI=1S/C13H19BrN2OS/c1-18(2,3)7-6-17-10-16-5-4-11-8-12(14)9-15-13(11)16/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyZMSSCNNZYLIOBT-UHFFFAOYSA-N
XLogP3.47
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane?
The IUPAC name of 2-[(5-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane (CID 155096535) is 2-[(5-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane.
What is the SMILES notation for 2-[(5-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane?
The canonical SMILES for 2-[(5-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane is CS(C)(C)CCOCn1ccc2cc(Br)cnc21.
What is the InChIKey of 2-[(5-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane?
The InChIKey is ZMSSCNNZYLIOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-18(2,3)7-6-17-10-16-5-4-11-8-12(14)9-15-13(11)16/h4-5,8-9H,6-7,10H2,1-3H3.
What are the key properties of 2-[(5-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane?
2-[(5-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane has a molecular weight of 331.28 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane is sourced from PubChem (CID 155096535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).