[5-[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2-methylphenyl]-ethoxyphosphinic acid

C32H40ClN2O6PSi — CID 154224342

About [5-[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2-methylphenyl]-ethoxyphosphinic acid

[5-[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2-methylphenyl]-ethoxyphosphinic acid (PubChem CID 154224342) has the molecular formula C32H40ClN2O6PSi and a molecular weight of 643.19 g/mol. Its IUPAC name is [5-[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2-methylphenyl]-ethoxyphosphinic acid.

Molecular Properties

• Compound Name: [5-[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2-methylphenyl]-ethoxyphosphinic acid
• PubChem CID: 154224342
• Molecular Formula: C32H40ClN2O6PSi
• Molecular Weight: 643.19 g/mol
• Exact Mass: 642.21
• IUPAC Name: [5-[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2-methylphenyl]-ethoxyphosphinic acid
• SMILES: CCOP(=O)(O)c1cc(Oc2cc3nc(-c4ccc(C5(CO)CC5)cc4)c(Cl)cc3n2COCC[Si](C)(C)C)ccc1C
• InChI: InChI=1S/C32H40ClN2O6PSi/c1-6-40-42(37,38)29-17-25(12-7-22(29)2)41-30-19-27-28(35(30)21-39-15-16-43(3,4)5)18-26(33)31(34-27)23-8-10-24(11-9-23)32(20-36)13-14-32/h7-12,17-19,36H,6,13-16,20-21H2,1-5H3,(H,37,38)
• InChIKey: JCJRESQVEGEDJD-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 103.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.19
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2-methylphenyl]-ethoxyphosphinic acid?

The IUPAC name of [5-[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2-methylphenyl]-ethoxyphosphinic acid (CID 154224342) is [5-[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2-methylphenyl]-ethoxyphosphinic acid.

What is the SMILES notation for [5-[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2-methylphenyl]-ethoxyphosphinic acid?

The canonical SMILES for [5-[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2-methylphenyl]-ethoxyphosphinic acid is CCOP(=O)(O)c1cc(Oc2cc3nc(-c4ccc(C5(CO)CC5)cc4)c(Cl)cc3n2COCC[Si](C)(C)C)ccc1C.

What is the InChIKey of [5-[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2-methylphenyl]-ethoxyphosphinic acid?

The InChIKey is JCJRESQVEGEDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN2O6PSi/c1-6-40-42(37,38)29-17-25(12-7-22(29)2)41-30-19-27-28(35(30)21-39-15-16-43(3,4)5)18-26(33)31(34-27)23-8-10-24(11-9-23)32(20-36)13-14-32/h7-12,17-19,36H,6,13-16,20-21H2,1-5H3,(H,37,38).

What are the key properties of [5-[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2-methylphenyl]-ethoxyphosphinic acid?

[5-[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2-methylphenyl]-ethoxyphosphinic acid has a molecular weight of 643.19 g/mol, XLogP of 7.64, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2-methylphenyl]-ethoxyphosphinic acid is sourced from PubChem (CID 154224342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).