6-(3,3-diethoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridine

C14H16N2O2 — CID 135062297

IUPAC6-(3,3-diethoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCCOC(C#Cc1ccc2cc[nH]c2n1)OCC
InChIInChI=1S/C14H16N2O2/c1-3-17-13(18-4-2)8-7-12-6-5-11-9-10-15-14(11)16-12/h5-6,9-10,13H,3-4H2,1-2H3,(H,15,16)
InChIKeyJUSLRGJOUNNAJT-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.31
Rot. Bonds4

About 6-(3,3-diethoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridine

6-(3,3-diethoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 135062297) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 6-(3,3-diethoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name6-(3,3-diethoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID135062297
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name6-(3,3-diethoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCCOC(C#Cc1ccc2cc[nH]c2n1)OCC
InChIInChI=1S/C14H16N2O2/c1-3-17-13(18-4-2)8-7-12-6-5-11-9-10-15-14(11)16-12/h5-6,9-10,13H,3-4H2,1-2H3,(H,15,16)
InChIKeyJUSLRGJOUNNAJT-UHFFFAOYSA-N
XLogP2.31
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-diethoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 6-(3,3-diethoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridine (CID 135062297) is 6-(3,3-diethoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 6-(3,3-diethoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 6-(3,3-diethoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridine is CCOC(C#Cc1ccc2cc[nH]c2n1)OCC.
What is the InChIKey of 6-(3,3-diethoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is JUSLRGJOUNNAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-3-17-13(18-4-2)8-7-12-6-5-11-9-10-15-14(11)16-12/h5-6,9-10,13H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 6-(3,3-diethoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridine?
6-(3,3-diethoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 244.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-diethoxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 135062297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).