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

C23H22Cl2N2O — CID 11690137

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

1-benzyl-7-[(4-chlorophenoxy)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine;hydrochloride (PubChem CID 11690137) has the molecular formula C23H22Cl2N2O and a molecular weight of 413.35 g/mol. Its IUPAC name is 1-benzyl-7-[(4-chlorophenoxy)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine;hydrochloride.

Molecular Properties

• Compound Name: 1-benzyl-7-[(4-chlorophenoxy)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine;hydrochloride
• PubChem CID: 11690137
• Molecular Formula: C23H22Cl2N2O
• Molecular Weight: 413.35 g/mol
• Exact Mass: 412.11
• IUPAC Name: 1-benzyl-7-[(4-chlorophenoxy)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine;hydrochloride
• SMILES: Cc1c(C)n(Cc2ccccc2)c2c(COc3ccc(Cl)cc3)nccc12.Cl
• InChI: InChI=1S/C23H21ClN2O.ClH/c1-16-17(2)26(14-18-6-4-3-5-7-18)23-21(16)12-13-25-22(23)15-27-20-10-8-19(24)9-11-20;/h3-13H,14-15H2,1-2H3;1H
• InChIKey: LSMMLVMFBKFQLL-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 27.05 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.35
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-[(4-chlorophenoxy)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine;hydrochloride?

The IUPAC name of 1-benzyl-7-[(4-chlorophenoxy)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine;hydrochloride (CID 11690137) is 1-benzyl-7-[(4-chlorophenoxy)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine;hydrochloride.

What is the SMILES notation for 1-benzyl-7-[(4-chlorophenoxy)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine;hydrochloride?

The canonical SMILES for 1-benzyl-7-[(4-chlorophenoxy)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine;hydrochloride is Cc1c(C)n(Cc2ccccc2)c2c(COc3ccc(Cl)cc3)nccc12.Cl.

What is the InChIKey of 1-benzyl-7-[(4-chlorophenoxy)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine;hydrochloride?

The InChIKey is LSMMLVMFBKFQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O.ClH/c1-16-17(2)26(14-18-6-4-3-5-7-18)23-21(16)12-13-25-22(23)15-27-20-10-8-19(24)9-11-20;/h3-13H,14-15H2,1-2H3;1H.

What are the key properties of 1-benzyl-7-[(4-chlorophenoxy)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine;hydrochloride?

1-benzyl-7-[(4-chlorophenoxy)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine;hydrochloride has a molecular weight of 413.35 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-7-[(4-chlorophenoxy)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine;hydrochloride is sourced from PubChem (CID 11690137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).