S-pyridin-4-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate

C36H41BrN4O6SSi — CID 10509372

About S-pyridin-4-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate

S-pyridin-4-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate (PubChem CID 10509372) has the molecular formula C36H41BrN4O6SSi and a molecular weight of 765.80 g/mol. Its IUPAC name is S-pyridin-4-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate.

Molecular Properties

• Compound Name: S-pyridin-4-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate
• PubChem CID: 10509372
• Molecular Formula: C36H41BrN4O6SSi
• Molecular Weight: 765.80 g/mol
• Exact Mass: 764.17
• IUPAC Name: S-pyridin-4-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate
• SMILES: COc1cc2cc(C(=O)N3CC(CBr)c4c3cc(O[Si](C)(C)C(C)(C)C)c3[nH]c(C)c(C(=O)Sc5ccncc5)c43)[nH]c2c(OC)c1OC
• InChI: InChI=1S/C36H41BrN4O6SSi/c1-19-27(35(43)48-22-10-12-38-13-11-22)29-28-21(17-37)18-41(24(28)16-25(31(29)39-19)47-49(8,9)36(2,3)4)34(42)23-14-20-15-26(44-5)32(45-6)33(46-7)30(20)40-23/h10-16,21,39-40H,17-18H2,1-9H3
• InChIKey: WOYVRRKFVIYNKE-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 118.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.80
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-pyridin-4-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate?

The IUPAC name of S-pyridin-4-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate (CID 10509372) is S-pyridin-4-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate.

What is the SMILES notation for S-pyridin-4-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate?

The canonical SMILES for S-pyridin-4-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate is COc1cc2cc(C(=O)N3CC(CBr)c4c3cc(O[Si](C)(C)C(C)(C)C)c3[nH]c(C)c(C(=O)Sc5ccncc5)c43)[nH]c2c(OC)c1OC.

What is the InChIKey of S-pyridin-4-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate?

The InChIKey is WOYVRRKFVIYNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41BrN4O6SSi/c1-19-27(35(43)48-22-10-12-38-13-11-22)29-28-21(17-37)18-41(24(28)16-25(31(29)39-19)47-49(8,9)36(2,3)4)34(42)23-14-20-15-26(44-5)32(45-6)33(46-7)30(20)40-23/h10-16,21,39-40H,17-18H2,1-9H3.

What are the key properties of S-pyridin-4-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate?

S-pyridin-4-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate has a molecular weight of 765.80 g/mol, XLogP of 8.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for S-pyridin-4-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate is sourced from PubChem (CID 10509372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).