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

C22H16N4O4 — CID 169443489

IUPACmethyl 2,4-bis(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
SMILESCOC(=O)c1ccc(Oc2cnc3[nH]ccc3c2)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C22H16N4O4/c1-28-22(27)18-3-2-15(29-16-8-13-4-6-23-20(13)25-11-16)10-19(18)30-17-9-14-5-7-24-21(14)26-12-17/h2-12H,1H3,(H,23,25)(H,24,26)
InChIKeyXDYZVVJKWMNCGV-UHFFFAOYSA-N
MW400.39 g/mol
LogP4.81
Rot. Bonds5

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

methyl 2,4-bis(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate (PubChem CID 169443489) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is methyl 2,4-bis(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate.

Molecular Properties

Compound Namemethyl 2,4-bis(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
PubChem CID169443489
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Namemethyl 2,4-bis(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
SMILESCOC(=O)c1ccc(Oc2cnc3[nH]ccc3c2)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C22H16N4O4/c1-28-22(27)18-3-2-15(29-16-8-13-4-6-23-20(13)25-11-16)10-19(18)30-17-9-14-5-7-24-21(14)26-12-17/h2-12H,1H3,(H,23,25)(H,24,26)
InChIKeyXDYZVVJKWMNCGV-UHFFFAOYSA-N
XLogP4.81
TPSA102.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-phosphanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 152853712
methyl 4-[2-(ethylamino)ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 134256971
1-[4-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone
CID 138577920
5-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-1H-pyrrolo[2,3-b]pyridine
CID 158881003
potassium;methyl 2,4-difluorobenzoate;methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate;oxido-oxidooxy-oxophosphanium;potassiopotassium;1H-pyrrolo[2,3-b]pyridin-5-ol
CID 157079017
methyl 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 175097461
methyl 4-[4-[(2-bromo-4,4-dimethylcyclohexen-1-yl)methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 164896708
methyl 5-piperazin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxylate
CID 175125687
4-(4-iodopiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 134446807
methyl 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 178081578
methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzoate
CID 135001424
4-[4-(aminomethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 134173284

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-bis(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate?
The IUPAC name of methyl 2,4-bis(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate (CID 169443489) is methyl 2,4-bis(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate.
What is the SMILES notation for methyl 2,4-bis(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate?
The canonical SMILES for methyl 2,4-bis(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate is COC(=O)c1ccc(Oc2cnc3[nH]ccc3c2)cc1Oc1cnc2[nH]ccc2c1.
What is the InChIKey of methyl 2,4-bis(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate?
The InChIKey is XDYZVVJKWMNCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4/c1-28-22(27)18-3-2-15(29-16-8-13-4-6-23-20(13)25-11-16)10-19(18)30-17-9-14-5-7-24-21(14)26-12-17/h2-12H,1H3,(H,23,25)(H,24,26).
What are the key properties of methyl 2,4-bis(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate?
methyl 2,4-bis(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate has a molecular weight of 400.39 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-bis(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate is sourced from PubChem (CID 169443489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).