4-bromo-2-tert-butylpyrrolo[2,3-b]pyridine-1-carboxylic acid

C12H13BrN2O2 — CID 67216259

IUPAC4-bromo-2-tert-butylpyrrolo[2,3-b]pyridine-1-carboxylic acid
SMILESCC(C)(C)c1cc2c(Br)ccnc2n1C(=O)O
InChIInChI=1S/C12H13BrN2O2/c1-12(2,3)9-6-7-8(13)4-5-14-10(7)15(9)11(16)17/h4-6H,1-3H3,(H,16,17)
InChIKeyYTTYOUSZQIVNHB-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.62
Rot. Bonds

About 4-bromo-2-tert-butylpyrrolo[2,3-b]pyridine-1-carboxylic acid

4-bromo-2-tert-butylpyrrolo[2,3-b]pyridine-1-carboxylic acid (PubChem CID 67216259) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 4-bromo-2-tert-butylpyrrolo[2,3-b]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-bromo-2-tert-butylpyrrolo[2,3-b]pyridine-1-carboxylic acid
PubChem CID67216259
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name4-bromo-2-tert-butylpyrrolo[2,3-b]pyridine-1-carboxylic acid
SMILESCC(C)(C)c1cc2c(Br)ccnc2n1C(=O)O
InChIInChI=1S/C12H13BrN2O2/c1-12(2,3)9-6-7-8(13)4-5-14-10(7)15(9)11(16)17/h4-6H,1-3H3,(H,16,17)
InChIKeyYTTYOUSZQIVNHB-UHFFFAOYSA-N
XLogP3.62
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-tert-butylpyrrolo[2,3-b]pyridine-1-carboxylic acid?
The IUPAC name of 4-bromo-2-tert-butylpyrrolo[2,3-b]pyridine-1-carboxylic acid (CID 67216259) is 4-bromo-2-tert-butylpyrrolo[2,3-b]pyridine-1-carboxylic acid.
What is the SMILES notation for 4-bromo-2-tert-butylpyrrolo[2,3-b]pyridine-1-carboxylic acid?
The canonical SMILES for 4-bromo-2-tert-butylpyrrolo[2,3-b]pyridine-1-carboxylic acid is CC(C)(C)c1cc2c(Br)ccnc2n1C(=O)O.
What is the InChIKey of 4-bromo-2-tert-butylpyrrolo[2,3-b]pyridine-1-carboxylic acid?
The InChIKey is YTTYOUSZQIVNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-12(2,3)9-6-7-8(13)4-5-14-10(7)15(9)11(16)17/h4-6H,1-3H3,(H,16,17).
What are the key properties of 4-bromo-2-tert-butylpyrrolo[2,3-b]pyridine-1-carboxylic acid?
4-bromo-2-tert-butylpyrrolo[2,3-b]pyridine-1-carboxylic acid has a molecular weight of 297.15 g/mol, XLogP of 3.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-tert-butylpyrrolo[2,3-b]pyridine-1-carboxylic acid is sourced from PubChem (CID 67216259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).