[5-bromo-3-(1-cyclopropyl-2-hydroxyethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite

C12H12BrFN2OS — CID 153403477

IUPAC[5-bromo-3-(1-cyclopropyl-2-hydroxyethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
SMILESOCC(c1cn(SF)c2ncc(Br)cc12)C1CC1
InChIInChI=1S/C12H12BrFN2OS/c13-8-3-9-10(11(6-17)7-1-2-7)5-16(18-14)12(9)15-4-8/h3-5,7,11,17H,1-2,6H2
InChIKeyVWXIDVPHKXTPID-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.67
Rot. Bonds4

About [5-bromo-3-(1-cyclopropyl-2-hydroxyethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite

[5-bromo-3-(1-cyclopropyl-2-hydroxyethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite (PubChem CID 153403477) has the molecular formula C12H12BrFN2OS and a molecular weight of 331.21 g/mol. Its IUPAC name is [5-bromo-3-(1-cyclopropyl-2-hydroxyethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[5-bromo-3-(1-cyclopropyl-2-hydroxyethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
PubChem CID153403477
Molecular FormulaC12H12BrFN2OS
Molecular Weight331.21 g/mol
Exact Mass329.98
IUPAC Name[5-bromo-3-(1-cyclopropyl-2-hydroxyethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
SMILESOCC(c1cn(SF)c2ncc(Br)cc12)C1CC1
InChIInChI=1S/C12H12BrFN2OS/c13-8-3-9-10(11(6-17)7-1-2-7)5-16(18-14)12(9)15-4-8/h3-5,7,11,17H,1-2,6H2
InChIKeyVWXIDVPHKXTPID-UHFFFAOYSA-N
XLogP3.67
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-3-(1-cyclopropyl-2-hydroxyethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite?
The IUPAC name of [5-bromo-3-(1-cyclopropyl-2-hydroxyethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite (CID 153403477) is [5-bromo-3-(1-cyclopropyl-2-hydroxyethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite.
What is the SMILES notation for [5-bromo-3-(1-cyclopropyl-2-hydroxyethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite?
The canonical SMILES for [5-bromo-3-(1-cyclopropyl-2-hydroxyethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite is OCC(c1cn(SF)c2ncc(Br)cc12)C1CC1.
What is the InChIKey of [5-bromo-3-(1-cyclopropyl-2-hydroxyethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite?
The InChIKey is VWXIDVPHKXTPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2OS/c13-8-3-9-10(11(6-17)7-1-2-7)5-16(18-14)12(9)15-4-8/h3-5,7,11,17H,1-2,6H2.
What are the key properties of [5-bromo-3-(1-cyclopropyl-2-hydroxyethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite?
[5-bromo-3-(1-cyclopropyl-2-hydroxyethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite has a molecular weight of 331.21 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-3-(1-cyclopropyl-2-hydroxyethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite is sourced from PubChem (CID 153403477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).