3-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C18H15BrN4O5 — CID 158118186

IUPAC3-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1[nH]c2ncccc2c1Br.COc1c(C(=O)O)[nH]c2ncccc12
InChIInChI=1S/C9H7BrN2O2.C9H8N2O3/c1-14-9(13)7-6(10)5-3-2-4-11-8(5)12-7;1-14-7-5-3-2-4-10-8(5)11-6(7)9(12)13/h2-4H,1H3,(H,11,12);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyFRGWGUMKDMZGPA-UHFFFAOYSA-N
MW447.25 g/mol
LogP3.38
Rot. Bonds3

About 3-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

3-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 158118186) has the molecular formula C18H15BrN4O5 and a molecular weight of 447.25 g/mol. Its IUPAC name is 3-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name3-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID158118186
Molecular FormulaC18H15BrN4O5
Molecular Weight447.25 g/mol
Exact Mass446.02
IUPAC Name3-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1[nH]c2ncccc2c1Br.COc1c(C(=O)O)[nH]c2ncccc12
InChIInChI=1S/C9H7BrN2O2.C9H8N2O3/c1-14-9(13)7-6(10)5-3-2-4-11-8(5)12-7;1-14-7-5-3-2-4-10-8(5)11-6(7)9(12)13/h2-4H,1H3,(H,11,12);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyFRGWGUMKDMZGPA-UHFFFAOYSA-N
XLogP3.38
TPSA130.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.25
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of 3-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 158118186) is 3-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for 3-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for 3-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1[nH]c2ncccc2c1Br.COc1c(C(=O)O)[nH]c2ncccc12.
What is the InChIKey of 3-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is FRGWGUMKDMZGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2.C9H8N2O3/c1-14-9(13)7-6(10)5-3-2-4-11-8(5)12-7;1-14-7-5-3-2-4-10-8(5)11-6(7)9(12)13/h2-4H,1H3,(H,11,12);2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 3-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
3-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 447.25 g/mol, XLogP of 3.38, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 158118186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).