5-methyl-2-[2-(4-methylphenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine

C17H14N2 — CID 155197800

IUPAC5-methyl-2-[2-(4-methylphenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCc1ccc(C#Cc2cc3cc(C)cnc3[nH]2)cc1
InChIInChI=1S/C17H14N2/c1-12-3-5-14(6-4-12)7-8-16-10-15-9-13(2)11-18-17(15)19-16/h3-6,9-11H,1-2H3,(H,18,19)
InChIKeyVVTFVSUYUDBSDW-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.58
Rot. Bonds

About 5-methyl-2-[2-(4-methylphenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine

5-methyl-2-[2-(4-methylphenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 155197800) has the molecular formula C17H14N2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 5-methyl-2-[2-(4-methylphenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-methyl-2-[2-(4-methylphenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID155197800
Molecular FormulaC17H14N2
Molecular Weight246.31 g/mol
Exact Mass246.12
IUPAC Name5-methyl-2-[2-(4-methylphenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCc1ccc(C#Cc2cc3cc(C)cnc3[nH]2)cc1
InChIInChI=1S/C17H14N2/c1-12-3-5-14(6-4-12)7-8-16-10-15-9-13(2)11-18-17(15)19-16/h3-6,9-11H,1-2H3,(H,18,19)
InChIKeyVVTFVSUYUDBSDW-UHFFFAOYSA-N
XLogP3.58
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.58
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 5-methyl-2-[2-(4-methylphenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-methyl-2-[2-(4-methylphenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine (CID 155197800) is 5-methyl-2-[2-(4-methylphenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-methyl-2-[2-(4-methylphenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-methyl-2-[2-(4-methylphenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine is Cc1ccc(C#Cc2cc3cc(C)cnc3[nH]2)cc1.
What is the InChIKey of 5-methyl-2-[2-(4-methylphenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is VVTFVSUYUDBSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2/c1-12-3-5-14(6-4-12)7-8-16-10-15-9-13(2)11-18-17(15)19-16/h3-6,9-11H,1-2H3,(H,18,19).
What are the key properties of 5-methyl-2-[2-(4-methylphenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine?
5-methyl-2-[2-(4-methylphenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 246.31 g/mol, XLogP of 3.58, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-(4-methylphenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 155197800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).