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

C24H20FN3O — CID 11589868

IUPAC3-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile
SMILESCc1c(C)n(Cc2cccc(C#N)c2)c2c(OCc3ccc(F)cc3)ccnc12
InChIInChI=1S/C24H20FN3O/c1-16-17(2)28(14-20-5-3-4-19(12-20)13-26)24-22(10-11-27-23(16)24)29-15-18-6-8-21(25)9-7-18/h3-12H,14-15H2,1-2H3
InChIKeyFBKXNHHQQYBHRI-UHFFFAOYSA-N
MW385.44 g/mol
LogP5.29
Rot. Bonds5

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

3-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile (PubChem CID 11589868) has the molecular formula C24H20FN3O and a molecular weight of 385.44 g/mol. Its IUPAC name is 3-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile
PubChem CID11589868
Molecular FormulaC24H20FN3O
Molecular Weight385.44 g/mol
Exact Mass385.16
IUPAC Name3-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile
SMILESCc1c(C)n(Cc2cccc(C#N)c2)c2c(OCc3ccc(F)cc3)ccnc12
InChIInChI=1S/C24H20FN3O/c1-16-17(2)28(14-20-5-3-4-19(12-20)13-26)24-22(10-11-27-23(16)24)29-15-18-6-8-21(25)9-7-18/h3-12H,14-15H2,1-2H3
InChIKeyFBKXNHHQQYBHRI-UHFFFAOYSA-N
XLogP5.29
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.44
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile (CID 11589868) is 3-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile is Cc1c(C)n(Cc2cccc(C#N)c2)c2c(OCc3ccc(F)cc3)ccnc12.
What is the InChIKey of 3-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile?
The InChIKey is FBKXNHHQQYBHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O/c1-16-17(2)28(14-20-5-3-4-19(12-20)13-26)24-22(10-11-27-23(16)24)29-15-18-6-8-21(25)9-7-18/h3-12H,14-15H2,1-2H3.
What are the key properties of 3-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile?
3-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile has a molecular weight of 385.44 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11589868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).