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

C16H15N3O2S — CID 164589338

IUPAC[4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] 2-amino-3-sulfanylpropanoate
SMILESNC(CS)C(=O)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIInChI=1S/C16H15N3O2S/c17-13(9-22)16(20)21-12-5-3-10(4-6-12)14-8-11-2-1-7-18-15(11)19-14/h1-8,13,22H,9,17H2,(H,18,19)
InChIKeyDJHCJBOGEQNQHK-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.39
Rot. Bonds4

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

[4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] 2-amino-3-sulfanylpropanoate (PubChem CID 164589338) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is [4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] 2-amino-3-sulfanylpropanoate.

Molecular Properties

Compound Name[4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] 2-amino-3-sulfanylpropanoate
PubChem CID164589338
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name[4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] 2-amino-3-sulfanylpropanoate
SMILESNC(CS)C(=O)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIInChI=1S/C16H15N3O2S/c17-13(9-22)16(20)21-12-5-3-10(4-6-12)14-8-11-2-1-7-18-15(11)19-14/h1-8,13,22H,9,17H2,(H,18,19)
InChIKeyDJHCJBOGEQNQHK-UHFFFAOYSA-N
XLogP2.39
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] 2-amino-3-sulfanylpropanoate 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 [4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] 2-amino-3-sulfanylpropanoate?
The IUPAC name of [4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] 2-amino-3-sulfanylpropanoate (CID 164589338) is [4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] 2-amino-3-sulfanylpropanoate.
What is the SMILES notation for [4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] 2-amino-3-sulfanylpropanoate?
The canonical SMILES for [4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] 2-amino-3-sulfanylpropanoate is NC(CS)C(=O)Oc1ccc(-c2cc3cccnc3[nH]2)cc1.
What is the InChIKey of [4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] 2-amino-3-sulfanylpropanoate?
The InChIKey is DJHCJBOGEQNQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c17-13(9-22)16(20)21-12-5-3-10(4-6-12)14-8-11-2-1-7-18-15(11)19-14/h1-8,13,22H,9,17H2,(H,18,19).
What are the key properties of [4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] 2-amino-3-sulfanylpropanoate?
[4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] 2-amino-3-sulfanylpropanoate has a molecular weight of 313.38 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] 2-amino-3-sulfanylpropanoate is sourced from PubChem (CID 164589338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).