methyl 3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate

C20H15N3O2 — CID 166628201

IUPACmethyl 3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate
SMILESCOC(=O)c1cccc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
InChIInChI=1S/C20H15N3O2/c1-25-20(24)15-4-2-3-14(9-15)16-10-17-18(12-23-19(17)22-11-16)13-5-7-21-8-6-13/h2-12H,1H3,(H,22,23)
InChIKeyBHXHRXYVHKOTHP-UHFFFAOYSA-N
MW329.36 g/mol
LogP4.08
Rot. Bonds3

About methyl 3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate

methyl 3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate (PubChem CID 166628201) has the molecular formula C20H15N3O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is methyl 3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate
PubChem CID166628201
Molecular FormulaC20H15N3O2
Molecular Weight329.36 g/mol
Exact Mass329.12
IUPAC Namemethyl 3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate
SMILESCOC(=O)c1cccc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
InChIInChI=1S/C20H15N3O2/c1-25-20(24)15-4-2-3-14(9-15)16-10-17-18(12-23-19(17)22-11-16)13-5-7-21-8-6-13/h2-12H,1H3,(H,22,23)
InChIKeyBHXHRXYVHKOTHP-UHFFFAOYSA-N
XLogP4.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate?
The IUPAC name of methyl 3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate (CID 166628201) is methyl 3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate.
What is the SMILES notation for methyl 3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate?
The canonical SMILES for methyl 3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate is COC(=O)c1cccc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1.
What is the InChIKey of methyl 3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate?
The InChIKey is BHXHRXYVHKOTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2/c1-25-20(24)15-4-2-3-14(9-15)16-10-17-18(12-23-19(17)22-11-16)13-5-7-21-8-6-13/h2-12H,1H3,(H,22,23).
What are the key properties of methyl 3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate?
methyl 3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate has a molecular weight of 329.36 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate is sourced from PubChem (CID 166628201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).