4-[5-chloro-2-[[1-(4-methylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile

C26H22ClN5O — CID 118023272

About 4-[5-chloro-2-[[1-(4-methylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile

4-[5-chloro-2-[[1-(4-methylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile (PubChem CID 118023272) has the molecular formula C26H22ClN5O and a molecular weight of 455.95 g/mol. Its IUPAC name is 4-[5-chloro-2-[[1-(4-methylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile.

Molecular Properties

• Compound Name: 4-[5-chloro-2-[[1-(4-methylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile
• PubChem CID: 118023272
• Molecular Formula: C26H22ClN5O
• Molecular Weight: 455.95 g/mol
• Exact Mass: 455.15
• IUPAC Name: 4-[5-chloro-2-[[1-(4-methylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile
• SMILES: Cc1ccc(-n2c(=O)n(Cc3cc4cc(Cl)ccc4n3CCCC#N)c3cnccc32)cc1
• InChI: InChI=1S/C26H22ClN5O/c1-18-4-7-21(8-5-18)32-24-10-12-29-16-25(24)31(26(32)33)17-22-15-19-14-20(27)6-9-23(19)30(22)13-3-2-11-28/h4-10,12,14-16H,2-3,13,17H2,1H3
• InChIKey: QARZRETYSAPLJA-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 68.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.95
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[[1-(4-methylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile?

The IUPAC name of 4-[5-chloro-2-[[1-(4-methylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile (CID 118023272) is 4-[5-chloro-2-[[1-(4-methylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile.

What is the SMILES notation for 4-[5-chloro-2-[[1-(4-methylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile?

The canonical SMILES for 4-[5-chloro-2-[[1-(4-methylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile is Cc1ccc(-n2c(=O)n(Cc3cc4cc(Cl)ccc4n3CCCC#N)c3cnccc32)cc1.

What is the InChIKey of 4-[5-chloro-2-[[1-(4-methylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile?

The InChIKey is QARZRETYSAPLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O/c1-18-4-7-21(8-5-18)32-24-10-12-29-16-25(24)31(26(32)33)17-22-15-19-14-20(27)6-9-23(19)30(22)13-3-2-11-28/h4-10,12,14-16H,2-3,13,17H2,1H3.

What are the key properties of 4-[5-chloro-2-[[1-(4-methylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile?

4-[5-chloro-2-[[1-(4-methylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile has a molecular weight of 455.95 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-[[1-(4-methylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile is sourced from PubChem (CID 118023272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).