3-[4-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylpropanoic acid

C16H15N3O4S — CID 56885625

IUPAC3-[4-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylpropanoic acid
SMILESNc1cc(-c2ccc(S(=O)(=O)CCC(=O)O)cc2)c2cc[nH]c2n1
InChIInChI=1S/C16H15N3O4S/c17-14-9-13(12-5-7-18-16(12)19-14)10-1-3-11(4-2-10)24(22,23)8-6-15(20)21/h1-5,7,9H,6,8H2,(H,20,21)(H3,17,18,19)
InChIKeySLARJYLXEZFELK-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.06
Rot. Bonds5

About 3-[4-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylpropanoic acid

3-[4-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylpropanoic acid (PubChem CID 56885625) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 3-[4-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-[4-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylpropanoic acid
PubChem CID56885625
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name3-[4-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylpropanoic acid
SMILESNc1cc(-c2ccc(S(=O)(=O)CCC(=O)O)cc2)c2cc[nH]c2n1
InChIInChI=1S/C16H15N3O4S/c17-14-9-13(12-5-7-18-16(12)19-14)10-1-3-11(4-2-10)24(22,23)8-6-15(20)21/h1-5,7,9H,6,8H2,(H,20,21)(H3,17,18,19)
InChIKeySLARJYLXEZFELK-UHFFFAOYSA-N
XLogP2.06
TPSA126.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylpropanoic 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-[4-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylpropanoic acid?
The IUPAC name of 3-[4-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylpropanoic acid (CID 56885625) is 3-[4-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylpropanoic acid.
What is the SMILES notation for 3-[4-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylpropanoic acid?
The canonical SMILES for 3-[4-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylpropanoic acid is Nc1cc(-c2ccc(S(=O)(=O)CCC(=O)O)cc2)c2cc[nH]c2n1.
What is the InChIKey of 3-[4-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylpropanoic acid?
The InChIKey is SLARJYLXEZFELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c17-14-9-13(12-5-7-18-16(12)19-14)10-1-3-11(4-2-10)24(22,23)8-6-15(20)21/h1-5,7,9H,6,8H2,(H,20,21)(H3,17,18,19).
What are the key properties of 3-[4-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylpropanoic acid?
3-[4-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylpropanoic acid has a molecular weight of 345.38 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylpropanoic acid is sourced from PubChem (CID 56885625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).