2-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine

C15H13FN2 — CID 155197927

IUPAC2-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
SMILESFC1=CCCC=C1C#Cc1cc2c([nH]1)=NCCC=2
InChIInChI=1S/C15H13FN2/c16-14-6-2-1-4-11(14)7-8-13-10-12-5-3-9-17-15(12)18-13/h4-6,10H,1-3,9H2,(H,17,18)
InChIKeyAIVYIZVEDRPTCY-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.74
Rot. Bonds

About 2-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine

2-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine (PubChem CID 155197927) has the molecular formula C15H13FN2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 2-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
PubChem CID155197927
Molecular FormulaC15H13FN2
Molecular Weight240.28 g/mol
Exact Mass240.11
IUPAC Name2-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
SMILESFC1=CCCC=C1C#Cc1cc2c([nH]1)=NCCC=2
InChIInChI=1S/C15H13FN2/c16-14-6-2-1-4-11(14)7-8-13-10-12-5-3-9-17-15(12)18-13/h4-6,10H,1-3,9H2,(H,17,18)
InChIKeyAIVYIZVEDRPTCY-UHFFFAOYSA-N
XLogP1.74
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine (CID 155197927) is 2-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine is FC1=CCCC=C1C#Cc1cc2c([nH]1)=NCCC=2.
What is the InChIKey of 2-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is AIVYIZVEDRPTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2/c16-14-6-2-1-4-11(14)7-8-13-10-12-5-3-9-17-15(12)18-13/h4-6,10H,1-3,9H2,(H,17,18).
What are the key properties of 2-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine?
2-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 240.28 g/mol, XLogP of 1.74, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 155197927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).