2-(3-pentylsulfonylpyrrolo[2,3-b]pyridin-1-yl)ethanamine

C14H21N3O2S — CID 68853215

IUPAC2-(3-pentylsulfonylpyrrolo[2,3-b]pyridin-1-yl)ethanamine
SMILESCCCCCS(=O)(=O)c1cn(CCN)c2ncccc12
InChIInChI=1S/C14H21N3O2S/c1-2-3-4-10-20(18,19)13-11-17(9-7-15)14-12(13)6-5-8-16-14/h5-6,8,11H,2-4,7,9-10,15H2,1H3
InChIKeyBURUSSYEDKIVFN-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.96
Rot. Bonds7

About 2-(3-pentylsulfonylpyrrolo[2,3-b]pyridin-1-yl)ethanamine

2-(3-pentylsulfonylpyrrolo[2,3-b]pyridin-1-yl)ethanamine (PubChem CID 68853215) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-(3-pentylsulfonylpyrrolo[2,3-b]pyridin-1-yl)ethanamine.

Molecular Properties

Compound Name2-(3-pentylsulfonylpyrrolo[2,3-b]pyridin-1-yl)ethanamine
PubChem CID68853215
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name2-(3-pentylsulfonylpyrrolo[2,3-b]pyridin-1-yl)ethanamine
SMILESCCCCCS(=O)(=O)c1cn(CCN)c2ncccc12
InChIInChI=1S/C14H21N3O2S/c1-2-3-4-10-20(18,19)13-11-17(9-7-15)14-12(13)6-5-8-16-14/h5-6,8,11H,2-4,7,9-10,15H2,1H3
InChIKeyBURUSSYEDKIVFN-UHFFFAOYSA-N
XLogP1.96
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(3-pentylsulfonylpyrrolo[2,3-b]pyridin-1-yl)ethanamine?
The IUPAC name of 2-(3-pentylsulfonylpyrrolo[2,3-b]pyridin-1-yl)ethanamine (CID 68853215) is 2-(3-pentylsulfonylpyrrolo[2,3-b]pyridin-1-yl)ethanamine.
What is the SMILES notation for 2-(3-pentylsulfonylpyrrolo[2,3-b]pyridin-1-yl)ethanamine?
The canonical SMILES for 2-(3-pentylsulfonylpyrrolo[2,3-b]pyridin-1-yl)ethanamine is CCCCCS(=O)(=O)c1cn(CCN)c2ncccc12.
What is the InChIKey of 2-(3-pentylsulfonylpyrrolo[2,3-b]pyridin-1-yl)ethanamine?
The InChIKey is BURUSSYEDKIVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-2-3-4-10-20(18,19)13-11-17(9-7-15)14-12(13)6-5-8-16-14/h5-6,8,11H,2-4,7,9-10,15H2,1H3.
What are the key properties of 2-(3-pentylsulfonylpyrrolo[2,3-b]pyridin-1-yl)ethanamine?
2-(3-pentylsulfonylpyrrolo[2,3-b]pyridin-1-yl)ethanamine has a molecular weight of 295.41 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pentylsulfonylpyrrolo[2,3-b]pyridin-1-yl)ethanamine is sourced from PubChem (CID 68853215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).