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

C15H13N2O3P — CID 152853712

IUPACmethyl 4-phosphanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
SMILESCOC(=O)c1ccc(P)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C15H13N2O3P/c1-19-15(18)12-3-2-11(21)7-13(12)20-10-6-9-4-5-16-14(9)17-8-10/h2-8H,21H2,1H3,(H,16,17)
InChIKeyTVWLDZSWWXDKFK-UHFFFAOYSA-N
MW300.25 g/mol
LogP2.64
Rot. Bonds3

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

methyl 4-phosphanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate (PubChem CID 152853712) has the molecular formula C15H13N2O3P and a molecular weight of 300.25 g/mol. Its IUPAC name is methyl 4-phosphanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-phosphanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
PubChem CID152853712
Molecular FormulaC15H13N2O3P
Molecular Weight300.25 g/mol
Exact Mass300.07
IUPAC Namemethyl 4-phosphanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
SMILESCOC(=O)c1ccc(P)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C15H13N2O3P/c1-19-15(18)12-3-2-11(21)7-13(12)20-10-6-9-4-5-16-14(9)17-8-10/h2-8H,21H2,1H3,(H,16,17)
InChIKeyTVWLDZSWWXDKFK-UHFFFAOYSA-N
XLogP2.64
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 2,4-bis(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 169443489
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
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
5-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-1H-pyrrolo[2,3-b]pyridine
CID 158881003
methyl 5-piperazin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxylate
CID 175125687
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
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-[[3-(2,2,2-trichloroacetyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]benzoate
CID 170553289
methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzoate
CID 135001424

Frequently Asked Questions

What is the IUPAC name of methyl 4-phosphanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate?
The IUPAC name of methyl 4-phosphanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate (CID 152853712) is methyl 4-phosphanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate.
What is the SMILES notation for methyl 4-phosphanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate?
The canonical SMILES for methyl 4-phosphanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate is COC(=O)c1ccc(P)cc1Oc1cnc2[nH]ccc2c1.
What is the InChIKey of methyl 4-phosphanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate?
The InChIKey is TVWLDZSWWXDKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N2O3P/c1-19-15(18)12-3-2-11(21)7-13(12)20-10-6-9-4-5-16-14(9)17-8-10/h2-8H,21H2,1H3,(H,16,17).
What are the key properties of methyl 4-phosphanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate?
methyl 4-phosphanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate has a molecular weight of 300.25 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-phosphanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate is sourced from PubChem (CID 152853712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).