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

C23H20ClFN2O — CID 11495713

IUPAC1-[(3-chlorophenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine
SMILESCc1c(C)n(Cc2cccc(Cl)c2)c2c(OCc3ccc(F)cc3)ccnc12
InChIInChI=1S/C23H20ClFN2O/c1-15-16(2)27(13-18-4-3-5-19(24)12-18)23-21(10-11-26-22(15)23)28-14-17-6-8-20(25)9-7-17/h3-12H,13-14H2,1-2H3
InChIKeyGFHKTVACIKIBQJ-UHFFFAOYSA-N
MW394.88 g/mol
LogP6.07
Rot. Bonds5

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

1-[(3-chlorophenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine (PubChem CID 11495713) has the molecular formula C23H20ClFN2O and a molecular weight of 394.88 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine
PubChem CID11495713
Molecular FormulaC23H20ClFN2O
Molecular Weight394.88 g/mol
Exact Mass394.12
IUPAC Name1-[(3-chlorophenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine
SMILESCc1c(C)n(Cc2cccc(Cl)c2)c2c(OCc3ccc(F)cc3)ccnc12
InChIInChI=1S/C23H20ClFN2O/c1-15-16(2)27(13-18-4-3-5-19(24)12-18)23-21(10-11-26-22(15)23)28-14-17-6-8-20(25)9-7-17/h3-12H,13-14H2,1-2H3
InChIKeyGFHKTVACIKIBQJ-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 1-[(3-chlorophenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine (CID 11495713) is 1-[(3-chlorophenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine is Cc1c(C)n(Cc2cccc(Cl)c2)c2c(OCc3ccc(F)cc3)ccnc12.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine?
The InChIKey is GFHKTVACIKIBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O/c1-15-16(2)27(13-18-4-3-5-19(24)12-18)23-21(10-11-26-22(15)23)28-14-17-6-8-20(25)9-7-17/h3-12H,13-14H2,1-2H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine?
1-[(3-chlorophenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]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 1-[(3-chlorophenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 11495713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).