5-chloro-1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine

C25H24ClFN2O — CID 11531908

IUPAC5-chloro-1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine
SMILESCc1ccc(C)c(Cn2c(C)c(C)c3cc(Cl)nc(OCc4ccc(F)cc4)c32)c1
InChIInChI=1S/C25H24ClFN2O/c1-15-5-6-16(2)20(11-15)13-29-18(4)17(3)22-12-23(26)28-25(24(22)29)30-14-19-7-9-21(27)10-8-19/h5-12H,13-14H2,1-4H3
InChIKeyXWTIFSNTENVXLF-UHFFFAOYSA-N
MW422.93 g/mol
LogP6.69
Rot. Bonds5

About 5-chloro-1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine

5-chloro-1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine (PubChem CID 11531908) has the molecular formula C25H24ClFN2O and a molecular weight of 422.93 g/mol. Its IUPAC name is 5-chloro-1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name5-chloro-1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine
PubChem CID11531908
Molecular FormulaC25H24ClFN2O
Molecular Weight422.93 g/mol
Exact Mass422.16
IUPAC Name5-chloro-1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine
SMILESCc1ccc(C)c(Cn2c(C)c(C)c3cc(Cl)nc(OCc4ccc(F)cc4)c32)c1
InChIInChI=1S/C25H24ClFN2O/c1-15-5-6-16(2)20(11-15)13-29-18(4)17(3)22-12-23(26)28-25(24(22)29)30-14-19-7-9-21(27)10-8-19/h5-12H,13-14H2,1-4H3
InChIKeyXWTIFSNTENVXLF-UHFFFAOYSA-N
XLogP6.69
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.93
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine?
The IUPAC name of 5-chloro-1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine (CID 11531908) is 5-chloro-1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine.
What is the SMILES notation for 5-chloro-1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine?
The canonical SMILES for 5-chloro-1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine is Cc1ccc(C)c(Cn2c(C)c(C)c3cc(Cl)nc(OCc4ccc(F)cc4)c32)c1.
What is the InChIKey of 5-chloro-1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine?
The InChIKey is XWTIFSNTENVXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O/c1-15-5-6-16(2)20(11-15)13-29-18(4)17(3)22-12-23(26)28-25(24(22)29)30-14-19-7-9-21(27)10-8-19/h5-12H,13-14H2,1-4H3.
What are the key properties of 5-chloro-1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine?
5-chloro-1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine has a molecular weight of 422.93 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(2,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridine is sourced from PubChem (CID 11531908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).