methyl 6-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]pyridine-2-carboxylate

C16H11N3O2 — CID 58516778

IUPACmethyl 6-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C#Cc2ccnc3[nH]ccc23)n1
InChIInChI=1S/C16H11N3O2/c1-21-16(20)14-4-2-3-12(19-14)6-5-11-7-9-17-15-13(11)8-10-18-15/h2-4,7-10H,1H3,(H,17,18)
InChIKeyRTWLYBDVYALYLW-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.14
Rot. Bonds1

About methyl 6-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]pyridine-2-carboxylate

methyl 6-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]pyridine-2-carboxylate (PubChem CID 58516778) has the molecular formula C16H11N3O2 and a molecular weight of 277.28 g/mol. Its IUPAC name is methyl 6-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]pyridine-2-carboxylate
PubChem CID58516778
Molecular FormulaC16H11N3O2
Molecular Weight277.28 g/mol
Exact Mass277.09
IUPAC Namemethyl 6-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C#Cc2ccnc3[nH]ccc23)n1
InChIInChI=1S/C16H11N3O2/c1-21-16(20)14-4-2-3-12(19-14)6-5-11-7-9-17-15-13(11)8-10-18-15/h2-4,7-10H,1H3,(H,17,18)
InChIKeyRTWLYBDVYALYLW-UHFFFAOYSA-N
XLogP2.14
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 6-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]pyridine-2-carboxylate (CID 58516778) is methyl 6-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]pyridine-2-carboxylate is COC(=O)c1cccc(C#Cc2ccnc3[nH]ccc23)n1.
What is the InChIKey of methyl 6-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]pyridine-2-carboxylate?
The InChIKey is RTWLYBDVYALYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2/c1-21-16(20)14-4-2-3-12(19-14)6-5-11-7-9-17-15-13(11)8-10-18-15/h2-4,7-10H,1H3,(H,17,18).
What are the key properties of methyl 6-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]pyridine-2-carboxylate?
methyl 6-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]pyridine-2-carboxylate has a molecular weight of 277.28 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]pyridine-2-carboxylate is sourced from PubChem (CID 58516778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).