7-[(4-bromophenyl)methoxy]-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine

C23H20BrFN2O — CID 68705314

IUPAC7-[(4-bromophenyl)methoxy]-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine
SMILESCc1c(C)n(Cc2cccc(F)c2)c2c(OCc3ccc(Br)cc3)ccnc12
InChIInChI=1S/C23H20BrFN2O/c1-15-16(2)27(13-18-4-3-5-20(25)12-18)23-21(10-11-26-22(15)23)28-14-17-6-8-19(24)9-7-17/h3-12H,13-14H2,1-2H3
InChIKeyGTQLSSFEEXBQHC-UHFFFAOYSA-N
MW439.33 g/mol
LogP6.18
Rot. Bonds5

About 7-[(4-bromophenyl)methoxy]-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine

7-[(4-bromophenyl)methoxy]-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine (PubChem CID 68705314) has the molecular formula C23H20BrFN2O and a molecular weight of 439.33 g/mol. Its IUPAC name is 7-[(4-bromophenyl)methoxy]-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name7-[(4-bromophenyl)methoxy]-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine
PubChem CID68705314
Molecular FormulaC23H20BrFN2O
Molecular Weight439.33 g/mol
Exact Mass438.07
IUPAC Name7-[(4-bromophenyl)methoxy]-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine
SMILESCc1c(C)n(Cc2cccc(F)c2)c2c(OCc3ccc(Br)cc3)ccnc12
InChIInChI=1S/C23H20BrFN2O/c1-15-16(2)27(13-18-4-3-5-20(25)12-18)23-21(10-11-26-22(15)23)28-14-17-6-8-19(24)9-7-17/h3-12H,13-14H2,1-2H3
InChIKeyGTQLSSFEEXBQHC-UHFFFAOYSA-N
XLogP6.18
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.33
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-[(4-fluorophenyl)methoxy]-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine
CID 11683091
3-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile
CID 11589868
1-benzyl-2,3-dimethyl-7-[(4-propan-2-ylphenyl)methoxy]pyrrolo[3,2-b]pyridine
CID 68704804
1-benzyl-2,3-dimethyl-7-[(4-propan-2-ylphenyl)methoxy]pyrrolo[3,2-b]pyridine;hydrochloride
CID 68704803
1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine;hydrochloride
CID 11618720
methyl 4-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate
CID 11532598
1-[(4-tert-butylphenyl)methyl]-7-[(4-chlorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine
CID 11540031
7-[(4-fluorophenyl)methoxy]-1-(2-methoxyethyl)-2,3-dimethylpyrrolo[3,2-b]pyridine;hydrobromide
CID 68707273
1-[(3-fluorophenyl)methyl]-2,3-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-c]pyridine
CID 67141869
4-bromo-2-[(3-fluorophenyl)methoxy]-1-methylbenzene
CID 107284187
7-(1,3-benzodioxol-5-ylmethoxy)-2,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine
CID 68700689
7-[(4-fluorophenyl)methoxy]-1-[(3-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[3,2-c]pyridine;hydrochloride
CID 11647587

Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromophenyl)methoxy]-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine?
The IUPAC name of 7-[(4-bromophenyl)methoxy]-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine (CID 68705314) is 7-[(4-bromophenyl)methoxy]-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine.
What is the SMILES notation for 7-[(4-bromophenyl)methoxy]-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine?
The canonical SMILES for 7-[(4-bromophenyl)methoxy]-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine is Cc1c(C)n(Cc2cccc(F)c2)c2c(OCc3ccc(Br)cc3)ccnc12.
What is the InChIKey of 7-[(4-bromophenyl)methoxy]-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine?
The InChIKey is GTQLSSFEEXBQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrFN2O/c1-15-16(2)27(13-18-4-3-5-20(25)12-18)23-21(10-11-26-22(15)23)28-14-17-6-8-19(24)9-7-17/h3-12H,13-14H2,1-2H3.
What are the key properties of 7-[(4-bromophenyl)methoxy]-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine?
7-[(4-bromophenyl)methoxy]-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine has a molecular weight of 439.33 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromophenyl)methoxy]-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 68705314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).