4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one

C22H18Cl2N2O2 — CID 166822289

About 4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one

4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 166822289) has the molecular formula C22H18Cl2N2O2 and a molecular weight of 413.30 g/mol. Its IUPAC name is 4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

• Compound Name: 4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
• PubChem CID: 166822289
• Molecular Formula: C22H18Cl2N2O2
• Molecular Weight: 413.30 g/mol
• Exact Mass: 412.07
• IUPAC Name: 4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
• SMILES: COc1ccc(CN2C(=O)c3cc(Cl)nc(Cl)c3C2c2ccccc2C)cc1
• InChI: InChI=1S/C22H18Cl2N2O2/c1-13-5-3-4-6-16(13)20-19-17(11-18(23)25-21(19)24)22(27)26(20)12-14-7-9-15(28-2)10-8-14/h3-11,20H,12H2,1-2H3
• InChIKey: DSVDJSYLEDYXAD-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 42.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.30
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one?

The IUPAC name of 4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one (CID 166822289) is 4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one.

What is the SMILES notation for 4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one?

The canonical SMILES for 4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one is COc1ccc(CN2C(=O)c3cc(Cl)nc(Cl)c3C2c2ccccc2C)cc1.

What is the InChIKey of 4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one?

The InChIKey is DSVDJSYLEDYXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O2/c1-13-5-3-4-6-16(13)20-19-17(11-18(23)25-21(19)24)22(27)26(20)12-14-7-9-15(28-2)10-8-14/h3-11,20H,12H2,1-2H3.

What are the key properties of 4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one?

4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 413.30 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 166822289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).