2-[(1S)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-chloro-4-fluorophenol

C15H11BrClFN2O — CID 67004109

IUPAC2-[(1S)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-chloro-4-fluorophenol
SMILESC[C@H](c1c(O)ccc(F)c1Cl)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C15H11BrClFN2O/c1-7(13-12(21)3-2-11(18)14(13)17)10-6-20-15-9(10)4-8(16)5-19-15/h2-7,21H,1H3,(H,19,20)/t7-/m0/s1
InChIKeyOGHKFAUXTONTRI-ZETCQYMHSA-N
MW369.62 g/mol
LogP4.98
Rot. Bonds2

About 2-[(1S)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-chloro-4-fluorophenol

2-[(1S)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-chloro-4-fluorophenol (PubChem CID 67004109) has the molecular formula C15H11BrClFN2O and a molecular weight of 369.62 g/mol. Its IUPAC name is 2-[(1S)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-chloro-4-fluorophenol.

Molecular Properties

Compound Name2-[(1S)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-chloro-4-fluorophenol
PubChem CID67004109
Molecular FormulaC15H11BrClFN2O
Molecular Weight369.62 g/mol
Exact Mass367.97
IUPAC Name2-[(1S)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-chloro-4-fluorophenol
SMILESC[C@H](c1c(O)ccc(F)c1Cl)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C15H11BrClFN2O/c1-7(13-12(21)3-2-11(18)14(13)17)10-6-20-15-9(10)4-8(16)5-19-15/h2-7,21H,1H3,(H,19,20)/t7-/m0/s1
InChIKeyOGHKFAUXTONTRI-ZETCQYMHSA-N
XLogP4.98
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.62
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-chloro-4-fluorophenol?
The IUPAC name of 2-[(1S)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-chloro-4-fluorophenol (CID 67004109) is 2-[(1S)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-chloro-4-fluorophenol.
What is the SMILES notation for 2-[(1S)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-chloro-4-fluorophenol?
The canonical SMILES for 2-[(1S)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-chloro-4-fluorophenol is C[C@H](c1c(O)ccc(F)c1Cl)c1c[nH]c2ncc(Br)cc12.
What is the InChIKey of 2-[(1S)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-chloro-4-fluorophenol?
The InChIKey is OGHKFAUXTONTRI-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H11BrClFN2O/c1-7(13-12(21)3-2-11(18)14(13)17)10-6-20-15-9(10)4-8(16)5-19-15/h2-7,21H,1H3,(H,19,20)/t7-/m0/s1.
What are the key properties of 2-[(1S)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-chloro-4-fluorophenol?
2-[(1S)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-chloro-4-fluorophenol has a molecular weight of 369.62 g/mol, XLogP of 4.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-chloro-4-fluorophenol is sourced from PubChem (CID 67004109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).