3-bromo-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid

C9H7BrN2O2 — CID 84708352

IUPAC3-bromo-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCn1cc(Br)c2cc(C(=O)O)cnc21
InChIInChI=1S/C9H7BrN2O2/c1-12-4-7(10)6-2-5(9(13)14)3-11-8(6)12/h2-4H,1H3,(H,13,14)
InChIKeyZEPSHGMJLGIBKP-UHFFFAOYSA-N
MW255.07 g/mol
LogP2.03
Rot. Bonds1

About 3-bromo-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid

3-bromo-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 84708352) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is 3-bromo-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-bromo-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID84708352
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Name3-bromo-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCn1cc(Br)c2cc(C(=O)O)cnc21
InChIInChI=1S/C9H7BrN2O2/c1-12-4-7(10)6-2-5(9(13)14)3-11-8(6)12/h2-4H,1H3,(H,13,14)
InChIKeyZEPSHGMJLGIBKP-UHFFFAOYSA-N
XLogP2.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-bromo-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 84708352) is 3-bromo-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-bromo-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-bromo-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid is Cn1cc(Br)c2cc(C(=O)O)cnc21.
What is the InChIKey of 3-bromo-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is ZEPSHGMJLGIBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c1-12-4-7(10)6-2-5(9(13)14)3-11-8(6)12/h2-4H,1H3,(H,13,14).
What are the key properties of 3-bromo-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid?
3-bromo-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 255.07 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 84708352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).