3-(2-aminoethyl)-6-fluoro-5-methoxy-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid

C11H12FN3O3 — CID 118248791

IUPAC3-(2-aminoethyl)-6-fluoro-5-methoxy-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1nc2c(CCN)c(C(=O)O)[nH]c2cc1F
InChIInChI=1S/C11H12FN3O3/c1-18-10-6(12)4-7-8(15-10)5(2-3-13)9(14-7)11(16)17/h4,14H,2-3,13H2,1H3,(H,16,17)
InChIKeyZJWSQJIKCDGXSL-UHFFFAOYSA-N
MW253.23 g/mol
LogP0.91
Rot. Bonds4

About 3-(2-aminoethyl)-6-fluoro-5-methoxy-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid

3-(2-aminoethyl)-6-fluoro-5-methoxy-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid (PubChem CID 118248791) has the molecular formula C11H12FN3O3 and a molecular weight of 253.23 g/mol. Its IUPAC name is 3-(2-aminoethyl)-6-fluoro-5-methoxy-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-aminoethyl)-6-fluoro-5-methoxy-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
PubChem CID118248791
Molecular FormulaC11H12FN3O3
Molecular Weight253.23 g/mol
Exact Mass253.09
IUPAC Name3-(2-aminoethyl)-6-fluoro-5-methoxy-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1nc2c(CCN)c(C(=O)O)[nH]c2cc1F
InChIInChI=1S/C11H12FN3O3/c1-18-10-6(12)4-7-8(15-10)5(2-3-13)9(14-7)11(16)17/h4,14H,2-3,13H2,1H3,(H,16,17)
InChIKeyZJWSQJIKCDGXSL-UHFFFAOYSA-N
XLogP0.91
TPSA101.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(2-aminoethyl)-6-fluoro-5-methoxy-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid 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-(2-aminoethyl)-6-fluoro-5-methoxy-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 3-(2-aminoethyl)-6-fluoro-5-methoxy-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid (CID 118248791) is 3-(2-aminoethyl)-6-fluoro-5-methoxy-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(2-aminoethyl)-6-fluoro-5-methoxy-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 3-(2-aminoethyl)-6-fluoro-5-methoxy-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid is COc1nc2c(CCN)c(C(=O)O)[nH]c2cc1F.
What is the InChIKey of 3-(2-aminoethyl)-6-fluoro-5-methoxy-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is ZJWSQJIKCDGXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O3/c1-18-10-6(12)4-7-8(15-10)5(2-3-13)9(14-7)11(16)17/h4,14H,2-3,13H2,1H3,(H,16,17).
What are the key properties of 3-(2-aminoethyl)-6-fluoro-5-methoxy-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid?
3-(2-aminoethyl)-6-fluoro-5-methoxy-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 253.23 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-6-fluoro-5-methoxy-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 118248791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).