6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-1H-pyrrolo[2,3-b]pyridine

C13H14N2 — CID 20662671

IUPAC6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-1H-pyrrolo[2,3-b]pyridine
SMILESC/C=C/C=C/c1c[nH]c2nc(C)ccc12
InChIInChI=1S/C13H14N2/c1-3-4-5-6-11-9-14-13-12(11)8-7-10(2)15-13/h3-9H,1-2H3,(H,14,15)/b4-3+,6-5+
InChIKeyZGNJOHZVLOZXFD-VNKDHWASSA-N
MW198.27 g/mol
LogP3.46
Rot. Bonds2

About 6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-1H-pyrrolo[2,3-b]pyridine

6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 20662671) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID20662671
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-1H-pyrrolo[2,3-b]pyridine
SMILESC/C=C/C=C/c1c[nH]c2nc(C)ccc12
InChIInChI=1S/C13H14N2/c1-3-4-5-6-11-9-14-13-12(11)8-7-10(2)15-13/h3-9H,1-2H3,(H,14,15)/b4-3+,6-5+
InChIKeyZGNJOHZVLOZXFD-VNKDHWASSA-N
XLogP3.46
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-1H-pyrrolo[2,3-b]pyridine (CID 20662671) is 6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-1H-pyrrolo[2,3-b]pyridine is C/C=C/C=C/c1c[nH]c2nc(C)ccc12.
What is the InChIKey of 6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is ZGNJOHZVLOZXFD-VNKDHWASSA-N. The full InChI is InChI=1S/C13H14N2/c1-3-4-5-6-11-9-14-13-12(11)8-7-10(2)15-13/h3-9H,1-2H3,(H,14,15)/b4-3+,6-5+.
What are the key properties of 6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-1H-pyrrolo[2,3-b]pyridine?
6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 198.27 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 20662671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).