1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine;hydrochloride

C25H26ClFN2O — CID 11618720

IUPAC1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine;hydrochloride
SMILESCc1ccc(C)c(Cn2c(C)c(C)c3nccc(OCc4ccc(F)cc4)c32)c1.Cl
InChIInChI=1S/C25H25FN2O.ClH/c1-16-5-6-17(2)21(13-16)14-28-19(4)18(3)24-25(28)23(11-12-27-24)29-15-20-7-9-22(26)10-8-20;/h5-13H,14-15H2,1-4H3;1H
InChIKeyUOJIYRIITYIVKQ-UHFFFAOYSA-N
MW424.95 g/mol
LogP6.46
Rot. Bonds5

About 1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine;hydrochloride

1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine;hydrochloride (PubChem CID 11618720) has the molecular formula C25H26ClFN2O and a molecular weight of 424.95 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine;hydrochloride.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine;hydrochloride
PubChem CID11618720
Molecular FormulaC25H26ClFN2O
Molecular Weight424.95 g/mol
Exact Mass424.17
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine;hydrochloride
SMILESCc1ccc(C)c(Cn2c(C)c(C)c3nccc(OCc4ccc(F)cc4)c32)c1.Cl
InChIInChI=1S/C25H25FN2O.ClH/c1-16-5-6-17(2)21(13-16)14-28-19(4)18(3)24-25(28)23(11-12-27-24)29-15-20-7-9-22(26)10-8-20;/h5-13H,14-15H2,1-4H3;1H
InChIKeyUOJIYRIITYIVKQ-UHFFFAOYSA-N
XLogP6.46
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.95
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine;hydrochloride?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine;hydrochloride (CID 11618720) is 1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine;hydrochloride.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine;hydrochloride?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine;hydrochloride is Cc1ccc(C)c(Cn2c(C)c(C)c3nccc(OCc4ccc(F)cc4)c32)c1.Cl.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine;hydrochloride?
The InChIKey is UOJIYRIITYIVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O.ClH/c1-16-5-6-17(2)21(13-16)14-28-19(4)18(3)24-25(28)23(11-12-27-24)29-15-20-7-9-22(26)10-8-20;/h5-13H,14-15H2,1-4H3;1H.
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine;hydrochloride?
1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine;hydrochloride has a molecular weight of 424.95 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine;hydrochloride is sourced from PubChem (CID 11618720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).