methyl 4-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate

C25H23FN2O3 — CID 11532598

IUPACmethyl 4-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(C)c(C)c3nccc(OCc4ccc(F)cc4)c32)cc1
InChIInChI=1S/C25H23FN2O3/c1-16-17(2)28(14-18-4-8-20(9-5-18)25(29)30-3)24-22(12-13-27-23(16)24)31-15-19-6-10-21(26)11-7-19/h4-13H,14-15H2,1-3H3
InChIKeyYATRZTBMBZBJBU-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.21
Rot. Bonds6

About methyl 4-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate

methyl 4-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate (PubChem CID 11532598) has the molecular formula C25H23FN2O3 and a molecular weight of 418.47 g/mol. Its IUPAC name is methyl 4-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate
PubChem CID11532598
Molecular FormulaC25H23FN2O3
Molecular Weight418.47 g/mol
Exact Mass418.17
IUPAC Namemethyl 4-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(C)c(C)c3nccc(OCc4ccc(F)cc4)c32)cc1
InChIInChI=1S/C25H23FN2O3/c1-16-17(2)28(14-18-4-8-20(9-5-18)25(29)30-3)24-22(12-13-27-23(16)24)31-15-19-6-10-21(26)11-7-19/h4-13H,14-15H2,1-3H3
InChIKeyYATRZTBMBZBJBU-UHFFFAOYSA-N
XLogP5.21
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate (CID 11532598) is methyl 4-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2c(C)c(C)c3nccc(OCc4ccc(F)cc4)c32)cc1.
What is the InChIKey of methyl 4-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate?
The InChIKey is YATRZTBMBZBJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O3/c1-16-17(2)28(14-18-4-8-20(9-5-18)25(29)30-3)24-22(12-13-27-23(16)24)31-15-19-6-10-21(26)11-7-19/h4-13H,14-15H2,1-3H3.
What are the key properties of methyl 4-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate?
methyl 4-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate has a molecular weight of 418.47 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate is sourced from PubChem (CID 11532598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).