5-[[4-chloro-5-[[3-(2,3-dihydro-1H-indol-4-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile

C30H24ClN3O3 — CID 167159945

About 5-[[4-chloro-5-[[3-(2,3-dihydro-1H-indol-4-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[3-(2,3-dihydro-1H-indol-4-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 167159945) has the molecular formula C30H24ClN3O3 and a molecular weight of 509.99 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-(2,3-dihydro-1H-indol-4-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[3-(2,3-dihydro-1H-indol-4-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 167159945
• Molecular Formula: C30H24ClN3O3
• Molecular Weight: 509.99 g/mol
• Exact Mass: 509.15
• IUPAC Name: 5-[[4-chloro-5-[[3-(2,3-dihydro-1H-indol-4-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc2c1CCN2
• InChI: InChI=1S/C30H24ClN3O3/c1-19-22(4-2-5-24(19)25-6-3-7-28-26(25)8-9-34-28)18-37-30-12-29(23(16-35)11-27(30)31)36-17-21-10-20(13-32)14-33-15-21/h2-7,10-12,14-16,34H,8-9,17-18H2,1H3
• InChIKey: UWJWFOWQEXVSPG-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.99
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[3-(2,3-dihydro-1H-indol-4-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[3-(2,3-dihydro-1H-indol-4-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile (CID 167159945) is 5-[[4-chloro-5-[[3-(2,3-dihydro-1H-indol-4-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[3-(2,3-dihydro-1H-indol-4-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[3-(2,3-dihydro-1H-indol-4-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc2c1CCN2.

What is the InChIKey of 5-[[4-chloro-5-[[3-(2,3-dihydro-1H-indol-4-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is UWJWFOWQEXVSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN3O3/c1-19-22(4-2-5-24(19)25-6-3-7-28-26(25)8-9-34-28)18-37-30-12-29(23(16-35)11-27(30)31)36-17-21-10-20(13-32)14-33-15-21/h2-7,10-12,14-16,34H,8-9,17-18H2,1H3.

What are the key properties of 5-[[4-chloro-5-[[3-(2,3-dihydro-1H-indol-4-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[3-(2,3-dihydro-1H-indol-4-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 509.99 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[3-(2,3-dihydro-1H-indol-4-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 167159945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).