1-pentylpyrrolo[2,3-b]pyridine-3-carboxylic acid

C13H16N2O2 — CID 137346100

IUPAC1-pentylpyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESCCCCCn1cc(C(=O)O)c2cccnc21
InChIInChI=1S/C13H16N2O2/c1-2-3-4-8-15-9-11(13(16)17)10-6-5-7-14-12(10)15/h5-7,9H,2-4,8H2,1H3,(H,16,17)
InChIKeyYSQXLDXXHYKZFJ-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.92
Rot. Bonds5

About 1-pentylpyrrolo[2,3-b]pyridine-3-carboxylic acid

1-pentylpyrrolo[2,3-b]pyridine-3-carboxylic acid (PubChem CID 137346100) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-pentylpyrrolo[2,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-pentylpyrrolo[2,3-b]pyridine-3-carboxylic acid
PubChem CID137346100
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-pentylpyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESCCCCCn1cc(C(=O)O)c2cccnc21
InChIInChI=1S/C13H16N2O2/c1-2-3-4-8-15-9-11(13(16)17)10-6-5-7-14-12(10)15/h5-7,9H,2-4,8H2,1H3,(H,16,17)
InChIKeyYSQXLDXXHYKZFJ-UHFFFAOYSA-N
XLogP2.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pentylpyrrolo[2,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 1-pentylpyrrolo[2,3-b]pyridine-3-carboxylic acid (CID 137346100) is 1-pentylpyrrolo[2,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-pentylpyrrolo[2,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 1-pentylpyrrolo[2,3-b]pyridine-3-carboxylic acid is CCCCCn1cc(C(=O)O)c2cccnc21.
What is the InChIKey of 1-pentylpyrrolo[2,3-b]pyridine-3-carboxylic acid?
The InChIKey is YSQXLDXXHYKZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-2-3-4-8-15-9-11(13(16)17)10-6-5-7-14-12(10)15/h5-7,9H,2-4,8H2,1H3,(H,16,17).
What are the key properties of 1-pentylpyrrolo[2,3-b]pyridine-3-carboxylic acid?
1-pentylpyrrolo[2,3-b]pyridine-3-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentylpyrrolo[2,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 137346100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).