7-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine

C23H20ClFN2O — CID 11495715

IUPAC7-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine
SMILESCc1c(C)n(Cc2ccc(F)cc2)c2c(COc3ccc(Cl)cc3)nccc12
InChIInChI=1S/C23H20ClFN2O/c1-15-16(2)27(13-17-3-7-19(25)8-4-17)23-21(15)11-12-26-22(23)14-28-20-9-5-18(24)6-10-20/h3-12H,13-14H2,1-2H3
InChIKeyMCPDGFZLMREFTG-UHFFFAOYSA-N
MW394.88 g/mol
LogP6.07
Rot. Bonds5

About 7-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine

7-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine (PubChem CID 11495715) has the molecular formula C23H20ClFN2O and a molecular weight of 394.88 g/mol. Its IUPAC name is 7-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name7-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine
PubChem CID11495715
Molecular FormulaC23H20ClFN2O
Molecular Weight394.88 g/mol
Exact Mass394.12
IUPAC Name7-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine
SMILESCc1c(C)n(Cc2ccc(F)cc2)c2c(COc3ccc(Cl)cc3)nccc12
InChIInChI=1S/C23H20ClFN2O/c1-15-16(2)27(13-17-3-7-19(25)8-4-17)23-21(15)11-12-26-22(23)14-28-20-9-5-18(24)6-10-20/h3-12H,13-14H2,1-2H3
InChIKeyMCPDGFZLMREFTG-UHFFFAOYSA-N
XLogP6.07
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.88
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine?
The IUPAC name of 7-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine (CID 11495715) is 7-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine.
What is the SMILES notation for 7-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine?
The canonical SMILES for 7-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine is Cc1c(C)n(Cc2ccc(F)cc2)c2c(COc3ccc(Cl)cc3)nccc12.
What is the InChIKey of 7-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine?
The InChIKey is MCPDGFZLMREFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O/c1-15-16(2)27(13-17-3-7-19(25)8-4-17)23-21(15)11-12-26-22(23)14-28-20-9-5-18(24)6-10-20/h3-12H,13-14H2,1-2H3.
What are the key properties of 7-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine?
7-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine has a molecular weight of 394.88 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine is sourced from PubChem (CID 11495715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).