5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridine

C24H22ClFN2O — CID 11538765

IUPAC5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridine
SMILESCc1ccc(Cn2c(C)c(C)c3cc(Cl)nc(OCc4ccc(F)cc4)c32)cc1
InChIInChI=1S/C24H22ClFN2O/c1-15-4-6-18(7-5-15)13-28-17(3)16(2)21-12-22(25)27-24(23(21)28)29-14-19-8-10-20(26)11-9-19/h4-12H,13-14H2,1-3H3
InChIKeyTUOJXSUCRNKMAO-UHFFFAOYSA-N
MW408.90 g/mol
LogP6.38
Rot. Bonds5

About 5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridine

5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridine (PubChem CID 11538765) has the molecular formula C24H22ClFN2O and a molecular weight of 408.90 g/mol. Its IUPAC name is 5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridine
PubChem CID11538765
Molecular FormulaC24H22ClFN2O
Molecular Weight408.90 g/mol
Exact Mass408.14
IUPAC Name5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridine
SMILESCc1ccc(Cn2c(C)c(C)c3cc(Cl)nc(OCc4ccc(F)cc4)c32)cc1
InChIInChI=1S/C24H22ClFN2O/c1-15-4-6-18(7-5-15)13-28-17(3)16(2)21-12-22(25)27-24(23(21)28)29-14-19-8-10-20(26)11-9-19/h4-12H,13-14H2,1-3H3
InChIKeyTUOJXSUCRNKMAO-UHFFFAOYSA-N
XLogP6.38
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.90
LogP ≤ 56.38
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-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridine?
The IUPAC name of 5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridine (CID 11538765) is 5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridine.
What is the SMILES notation for 5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridine?
The canonical SMILES for 5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridine is Cc1ccc(Cn2c(C)c(C)c3cc(Cl)nc(OCc4ccc(F)cc4)c32)cc1.
What is the InChIKey of 5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridine?
The InChIKey is TUOJXSUCRNKMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O/c1-15-4-6-18(7-5-15)13-28-17(3)16(2)21-12-22(25)27-24(23(21)28)29-14-19-8-10-20(26)11-9-19/h4-12H,13-14H2,1-3H3.
What are the key properties of 5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridine?
5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridine has a molecular weight of 408.90 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 11538765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).