methyl 4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethoxy]-2-propan-2-yloxybenzoate

C52H54ClNO5Si — CID 67055459

About methyl 4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethoxy]-2-propan-2-yloxybenzoate

methyl 4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethoxy]-2-propan-2-yloxybenzoate (PubChem CID 67055459) has the molecular formula C52H54ClNO5Si and a molecular weight of 836.55 g/mol. Its IUPAC name is methyl 4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethoxy]-2-propan-2-yloxybenzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethoxy]-2-propan-2-yloxybenzoate
• PubChem CID: 67055459
• Molecular Formula: C52H54ClNO5Si
• Molecular Weight: 836.55 g/mol
• Exact Mass: 835.35
• IUPAC Name: methyl 4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethoxy]-2-propan-2-yloxybenzoate
• SMILES: COC(=O)c1ccc(OCCc2c(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1OC(C)C
• InChI: InChI=1S/C52H54ClNO5Si/c1-37(2)59-49-36-41(28-29-45(49)51(55)56-6)57-33-31-44-46-35-40(53)27-30-47(46)54(50(38-19-11-7-12-20-38)39-21-13-8-14-22-39)48(44)32-34-58-60(52(3,4)5,42-23-15-9-16-24-42)43-25-17-10-18-26-43/h7-30,35-37,50H,31-34H2,1-6H3
• InChIKey: PIINRTCRNKYKFD-UHFFFAOYSA-N
• XLogP: 11.25
• TPSA: 58.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.55
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethoxy]-2-propan-2-yloxybenzoate?

The IUPAC name of methyl 4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethoxy]-2-propan-2-yloxybenzoate (CID 67055459) is methyl 4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethoxy]-2-propan-2-yloxybenzoate.

What is the SMILES notation for methyl 4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethoxy]-2-propan-2-yloxybenzoate?

The canonical SMILES for methyl 4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethoxy]-2-propan-2-yloxybenzoate is COC(=O)c1ccc(OCCc2c(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1OC(C)C.

What is the InChIKey of methyl 4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethoxy]-2-propan-2-yloxybenzoate?

The InChIKey is PIINRTCRNKYKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54ClNO5Si/c1-37(2)59-49-36-41(28-29-45(49)51(55)56-6)57-33-31-44-46-35-40(53)27-30-47(46)54(50(38-19-11-7-12-20-38)39-21-13-8-14-22-39)48(44)32-34-58-60(52(3,4)5,42-23-15-9-16-24-42)43-25-17-10-18-26-43/h7-30,35-37,50H,31-34H2,1-6H3.

What are the key properties of methyl 4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethoxy]-2-propan-2-yloxybenzoate?

methyl 4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethoxy]-2-propan-2-yloxybenzoate has a molecular weight of 836.55 g/mol, XLogP of 11.25, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethoxy]-2-propan-2-yloxybenzoate is sourced from PubChem (CID 67055459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).