5-(3,4-dimethoxyphenyl)-3-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-b]pyridine

C22H17N3O2 — CID 138393295

IUPAC5-(3,4-dimethoxyphenyl)-3-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(-c2cnc3[nH]cc(C#Cc4cccnc4)c3c2)cc1OC
InChIInChI=1S/C22H17N3O2/c1-26-20-8-7-16(11-21(20)27-2)18-10-19-17(13-24-22(19)25-14-18)6-5-15-4-3-9-23-12-15/h3-4,7-14H,1-2H3,(H,24,25)
InChIKeyCJTVDIBZBUWIFC-UHFFFAOYSA-N
MW355.40 g/mol
LogP4.04
Rot. Bonds3

About 5-(3,4-dimethoxyphenyl)-3-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-b]pyridine

5-(3,4-dimethoxyphenyl)-3-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 138393295) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID138393295
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Name5-(3,4-dimethoxyphenyl)-3-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(-c2cnc3[nH]cc(C#Cc4cccnc4)c3c2)cc1OC
InChIInChI=1S/C22H17N3O2/c1-26-20-8-7-16(11-21(20)27-2)18-10-19-17(13-24-22(19)25-14-18)6-5-15-4-3-9-23-12-15/h3-4,7-14H,1-2H3,(H,24,25)
InChIKeyCJTVDIBZBUWIFC-UHFFFAOYSA-N
XLogP4.04
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.04
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 5-(3,4-dimethoxyphenyl)-3-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-b]pyridine (CID 138393295) is 5-(3,4-dimethoxyphenyl)-3-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-b]pyridine is COc1ccc(-c2cnc3[nH]cc(C#Cc4cccnc4)c3c2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is CJTVDIBZBUWIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2/c1-26-20-8-7-16(11-21(20)27-2)18-10-19-17(13-24-22(19)25-14-18)6-5-15-4-3-9-23-12-15/h3-4,7-14H,1-2H3,(H,24,25).
What are the key properties of 5-(3,4-dimethoxyphenyl)-3-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-b]pyridine?
5-(3,4-dimethoxyphenyl)-3-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 355.40 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-3-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 138393295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).