methyl 3-[1-[2-(iodomethyl)phenyl]ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate

C22H19IN2O3S — CID 89441235

IUPACmethyl 3-[1-[2-(iodomethyl)phenyl]ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cnc3[nH]ccc3c2)cc1OC(C)c1ccccc1CI
InChIInChI=1S/C22H19IN2O3S/c1-13(17-6-4-3-5-15(17)11-23)28-18-10-19(29-20(18)22(26)27-2)16-9-14-7-8-24-21(14)25-12-16/h3-10,12-13H,11H2,1-2H3,(H,24,25)
InChIKeyQYYHMDDXHOOVGS-UHFFFAOYSA-N
MW518.38 g/mol
LogP6.15
Rot. Bonds6

About methyl 3-[1-[2-(iodomethyl)phenyl]ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate

methyl 3-[1-[2-(iodomethyl)phenyl]ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate (PubChem CID 89441235) has the molecular formula C22H19IN2O3S and a molecular weight of 518.38 g/mol. Its IUPAC name is methyl 3-[1-[2-(iodomethyl)phenyl]ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-[2-(iodomethyl)phenyl]ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate
PubChem CID89441235
Molecular FormulaC22H19IN2O3S
Molecular Weight518.38 g/mol
Exact Mass518.02
IUPAC Namemethyl 3-[1-[2-(iodomethyl)phenyl]ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cnc3[nH]ccc3c2)cc1OC(C)c1ccccc1CI
InChIInChI=1S/C22H19IN2O3S/c1-13(17-6-4-3-5-15(17)11-23)28-18-10-19(29-20(18)22(26)27-2)16-9-14-7-8-24-21(14)25-12-16/h3-10,12-13H,11H2,1-2H3,(H,24,25)
InChIKeyQYYHMDDXHOOVGS-UHFFFAOYSA-N
XLogP6.15
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.38
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-(iodomethyl)phenyl]ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[1-[2-(iodomethyl)phenyl]ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate (CID 89441235) is methyl 3-[1-[2-(iodomethyl)phenyl]ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[1-[2-(iodomethyl)phenyl]ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[1-[2-(iodomethyl)phenyl]ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate is COC(=O)c1sc(-c2cnc3[nH]ccc3c2)cc1OC(C)c1ccccc1CI.
What is the InChIKey of methyl 3-[1-[2-(iodomethyl)phenyl]ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate?
The InChIKey is QYYHMDDXHOOVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19IN2O3S/c1-13(17-6-4-3-5-15(17)11-23)28-18-10-19(29-20(18)22(26)27-2)16-9-14-7-8-24-21(14)25-12-16/h3-10,12-13H,11H2,1-2H3,(H,24,25).
What are the key properties of methyl 3-[1-[2-(iodomethyl)phenyl]ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate?
methyl 3-[1-[2-(iodomethyl)phenyl]ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate has a molecular weight of 518.38 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[2-(iodomethyl)phenyl]ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate is sourced from PubChem (CID 89441235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).