2-[[4-(bromomethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium

C13H18BrN2OS+ — CID 153397614

IUPAC2-[[4-(bromomethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium
SMILESC[S+](C)CCOCn1ccc2c(CBr)ccnc21
InChIInChI=1S/C13H18BrN2OS/c1-18(2)8-7-17-10-16-6-4-12-11(9-14)3-5-15-13(12)16/h3-6H,7-10H2,1-2H3/q+1
InChIKeyKXPGMHXCYWRCHA-UHFFFAOYSA-N
MW330.27 g/mol
LogP2.78
Rot. Bonds6

About 2-[[4-(bromomethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium

2-[[4-(bromomethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium (PubChem CID 153397614) has the molecular formula C13H18BrN2OS+ and a molecular weight of 330.27 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium.

Molecular Properties

Compound Name2-[[4-(bromomethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium
PubChem CID153397614
Molecular FormulaC13H18BrN2OS+
Molecular Weight330.27 g/mol
Exact Mass329.03
IUPAC Name2-[[4-(bromomethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium
SMILESC[S+](C)CCOCn1ccc2c(CBr)ccnc21
InChIInChI=1S/C13H18BrN2OS/c1-18(2)8-7-17-10-16-6-4-12-11(9-14)3-5-15-13(12)16/h3-6H,7-10H2,1-2H3/q+1
InChIKeyKXPGMHXCYWRCHA-UHFFFAOYSA-N
XLogP2.78
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[2-[(4-pyrazol-1-ylpyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl]silane
CID 163832201
2-[[4-[1-[3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-dimethylsulfanium
CID 148505964
tert-butyl 4-[2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]ethyl]piperidine-1-carboxylate
CID 153397556
trimethyl-[2-[[4-(5-methyl-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
CID 140923764
trimethyl-[2-[(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl]silane
CID 59420154
2-[(2-amino-6-bromopurin-9-yl)methoxy]ethyl-dimethylsulfanium
CID 149091629
7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 70983690
methyl 2-[(2-iodo-4,5-dimethoxybenzoyl)-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]acetate
CID 150074414
5-bromo-N-propan-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
CID 162477897
2-[(6-bromo-4-chloro-1-oxoisoquinolin-2-yl)methoxy]ethyl-dimethylsulfanium
CID 149418830
trimethyl-[2-[(4-pyrrol-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl]silane
CID 141424330
2-fluoro-N-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]benzamide
CID 139945913

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(bromomethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium?
The IUPAC name of 2-[[4-(bromomethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium (CID 153397614) is 2-[[4-(bromomethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium.
What is the SMILES notation for 2-[[4-(bromomethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium?
The canonical SMILES for 2-[[4-(bromomethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium is C[S+](C)CCOCn1ccc2c(CBr)ccnc21.
What is the InChIKey of 2-[[4-(bromomethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium?
The InChIKey is KXPGMHXCYWRCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN2OS/c1-18(2)8-7-17-10-16-6-4-12-11(9-14)3-5-15-13(12)16/h3-6H,7-10H2,1-2H3/q+1.
What are the key properties of 2-[[4-(bromomethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium?
2-[[4-(bromomethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium has a molecular weight of 330.27 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium is sourced from PubChem (CID 153397614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).