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

C15H10BrN3 — CID 168973130

IUPAC5-bromo-3-[2-(3-methyl-2-pyridinyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCc1cccnc1C#Cc1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C15H10BrN3/c1-10-3-2-6-17-14(10)5-4-11-8-18-15-13(11)7-12(16)9-19-15/h2-3,6-9H,1H3,(H,18,19)
InChIKeyVTSSVRVOLNPAEV-UHFFFAOYSA-N
MW312.17 g/mol
LogP3.43
Rot. Bonds

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

5-bromo-3-[2-(3-methyl-2-pyridinyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 168973130) has the molecular formula C15H10BrN3 and a molecular weight of 312.17 g/mol. Its IUPAC name is 5-bromo-3-[2-(3-methyl-2-pyridinyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-3-[2-(3-methyl-2-pyridinyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID168973130
Molecular FormulaC15H10BrN3
Molecular Weight312.17 g/mol
Exact Mass311.01
IUPAC Name5-bromo-3-[2-(3-methyl-2-pyridinyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCc1cccnc1C#Cc1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C15H10BrN3/c1-10-3-2-6-17-14(10)5-4-11-8-18-15-13(11)7-12(16)9-19-15/h2-3,6-9H,1H3,(H,18,19)
InChIKeyVTSSVRVOLNPAEV-UHFFFAOYSA-N
XLogP3.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-bromo-3-[2-(3-methyl-2-pyridinyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-3-[2-(3-methyl-2-pyridinyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine (CID 168973130) is 5-bromo-3-[2-(3-methyl-2-pyridinyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-3-[2-(3-methyl-2-pyridinyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-3-[2-(3-methyl-2-pyridinyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine is Cc1cccnc1C#Cc1c[nH]c2ncc(Br)cc12.
What is the InChIKey of 5-bromo-3-[2-(3-methyl-2-pyridinyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is VTSSVRVOLNPAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3/c1-10-3-2-6-17-14(10)5-4-11-8-18-15-13(11)7-12(16)9-19-15/h2-3,6-9H,1H3,(H,18,19).
What are the key properties of 5-bromo-3-[2-(3-methyl-2-pyridinyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine?
5-bromo-3-[2-(3-methyl-2-pyridinyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 312.17 g/mol, XLogP of 3.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(3-methyl-2-pyridinyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 168973130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).