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

C28H26ClN5O3 — CID 118022793

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

4-[5-chloro-2-[[1-[4-(2-methoxyethoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile (PubChem CID 118022793) has the molecular formula C28H26ClN5O3 and a molecular weight of 516.00 g/mol. Its IUPAC name is 4-[5-chloro-2-[[1-[4-(2-methoxyethoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile.

Molecular Properties

• Compound Name: 4-[5-chloro-2-[[1-[4-(2-methoxyethoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile
• PubChem CID: 118022793
• Molecular Formula: C28H26ClN5O3
• Molecular Weight: 516.00 g/mol
• Exact Mass: 515.17
• IUPAC Name: 4-[5-chloro-2-[[1-[4-(2-methoxyethoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile
• SMILES: COCCOc1ccc(-n2c(=O)n(Cc3cc4cc(Cl)ccc4n3CCCC#N)c3cnccc32)cc1
• InChI: InChI=1S/C28H26ClN5O3/c1-36-14-15-37-24-7-5-22(6-8-24)34-26-10-12-31-18-27(26)33(28(34)35)19-23-17-20-16-21(29)4-9-25(20)32(23)13-3-2-11-30/h4-10,12,16-18H,2-3,13-15,19H2,1H3
• InChIKey: VDJBSQMKIPWUDB-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 87.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.00
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(2-methoxyethoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile?

The IUPAC name of 4-[5-chloro-2-[[1-[4-(2-methoxyethoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile (CID 118022793) is 4-[5-chloro-2-[[1-[4-(2-methoxyethoxy)phenyl]-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-(2-methoxyethoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile?

The canonical SMILES for 4-[5-chloro-2-[[1-[4-(2-methoxyethoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile is COCCOc1ccc(-n2c(=O)n(Cc3cc4cc(Cl)ccc4n3CCCC#N)c3cnccc32)cc1.

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

The InChIKey is VDJBSQMKIPWUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O3/c1-36-14-15-37-24-7-5-22(6-8-24)34-26-10-12-31-18-27(26)33(28(34)35)19-23-17-20-16-21(29)4-9-25(20)32(23)13-3-2-11-30/h4-10,12,16-18H,2-3,13-15,19H2,1H3.

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

4-[5-chloro-2-[[1-[4-(2-methoxyethoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile has a molecular weight of 516.00 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-[[1-[4-(2-methoxyethoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile is sourced from PubChem (CID 118022793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).