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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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(3-pyridinylmethyl)-4-pyrimidinamine
CID 3234998
6-(3,4-dimethoxyphenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538783
Rwj-68354
CID 9819053
N2-(2-(1H-Pyrrolo[2,3-b]pyridin-3-yl)ethyl)-N4-butyl-N6-(2-methoxyphenethyl)-N4-methyl-1,3,5-triazine-2,4,6-triamine
CID 24767906
5-[5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-indole
CID 46236221
5-[(5-Methoxy-1h-Pyrrolo[2,3-B]pyridin-3-Yl)methyl]-N-[4-(Trifluoromethyl)benzyl]pyridin-2-Amine
CID 59593266
4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol
CID 72792831
3-(3-methoxybenzyl)-1H-pyrrolo(2,3-b)pyridine
CID 24180722
(E)-3-[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 155533282
(r)-6-(4-Methoxyphenyl)-n-(1-phenylethyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CID 53759588
5-[3-(3,4-Dimethoxy-5-pyridin-4-ylphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine
CID 124081248
6-[2-(3,4-Dimethoxyphenyl)ethyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 469412

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).