methyl 3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate

C21H16N2O2 — CID 166634405

IUPACmethyl 3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate
SMILESCOC(=O)c1cccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)c1
InChIInChI=1S/C21H16N2O2/c1-25-21(24)16-9-5-8-15(10-16)17-11-18-19(13-23-20(18)22-12-17)14-6-3-2-4-7-14/h2-13H,1H3,(H,22,23)
InChIKeyVQHJBEIHMXXZCW-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.68
Rot. Bonds3

About methyl 3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate

methyl 3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate (PubChem CID 166634405) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate
PubChem CID166634405
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Namemethyl 3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate
SMILESCOC(=O)c1cccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)c1
InChIInChI=1S/C21H16N2O2/c1-25-21(24)16-9-5-8-15(10-16)17-11-18-19(13-23-20(18)22-12-17)14-6-3-2-4-7-14/h2-13H,1H3,(H,22,23)
InChIKeyVQHJBEIHMXXZCW-UHFFFAOYSA-N
XLogP4.68
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate?
The IUPAC name of methyl 3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate (CID 166634405) is methyl 3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate.
What is the SMILES notation for methyl 3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate?
The canonical SMILES for methyl 3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate is COC(=O)c1cccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)c1.
What is the InChIKey of methyl 3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate?
The InChIKey is VQHJBEIHMXXZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2/c1-25-21(24)16-9-5-8-15(10-16)17-11-18-19(13-23-20(18)22-12-17)14-6-3-2-4-7-14/h2-13H,1H3,(H,22,23).
What are the key properties of methyl 3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate?
methyl 3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate has a molecular weight of 328.37 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate is sourced from PubChem (CID 166634405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).