[1-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-(pyridin-2-ylmethyl)indol-2-yl]-2-methylpropan-2-yl] 3-(nitrooxymethyl)benzoate

C36H38N4O6S — CID 25154280

About [1-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-(pyridin-2-ylmethyl)indol-2-yl]-2-methylpropan-2-yl] 3-(nitrooxymethyl)benzoate

[1-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-(pyridin-2-ylmethyl)indol-2-yl]-2-methylpropan-2-yl] 3-(nitrooxymethyl)benzoate (PubChem CID 25154280) has the molecular formula C36H38N4O6S and a molecular weight of 654.79 g/mol. Its IUPAC name is [1-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-(pyridin-2-ylmethyl)indol-2-yl]-2-methylpropan-2-yl] 3-(nitrooxymethyl)benzoate.

Molecular Properties

• Compound Name: [1-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-(pyridin-2-ylmethyl)indol-2-yl]-2-methylpropan-2-yl] 3-(nitrooxymethyl)benzoate
• PubChem CID: 25154280
• Molecular Formula: C36H38N4O6S
• Molecular Weight: 654.79 g/mol
• Exact Mass: 654.25
• IUPAC Name: [1-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-(pyridin-2-ylmethyl)indol-2-yl]-2-methylpropan-2-yl] 3-(nitrooxymethyl)benzoate
• SMILES: CC(C)(Cc1c(SC(C)(C)C)c2cc(OCc3ccccn3)ccc2n1Cc1ccccn1)OC(=O)c1cccc(CO[N+](=O)[O-])c1
• InChI: InChI=1S/C36H38N4O6S/c1-35(2,3)47-33-30-20-29(44-24-28-14-7-9-18-38-28)15-16-31(30)39(22-27-13-6-8-17-37-27)32(33)21-36(4,5)46-34(41)26-12-10-11-25(19-26)23-45-40(42)43/h6-20H,21-24H2,1-5H3
• InChIKey: GLZFYVZUVLHBDW-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 118.61 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.79
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-(pyridin-2-ylmethyl)indol-2-yl]-2-methylpropan-2-yl] 3-(nitrooxymethyl)benzoate?

The IUPAC name of [1-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-(pyridin-2-ylmethyl)indol-2-yl]-2-methylpropan-2-yl] 3-(nitrooxymethyl)benzoate (CID 25154280) is [1-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-(pyridin-2-ylmethyl)indol-2-yl]-2-methylpropan-2-yl] 3-(nitrooxymethyl)benzoate.

What is the SMILES notation for [1-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-(pyridin-2-ylmethyl)indol-2-yl]-2-methylpropan-2-yl] 3-(nitrooxymethyl)benzoate?

The canonical SMILES for [1-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-(pyridin-2-ylmethyl)indol-2-yl]-2-methylpropan-2-yl] 3-(nitrooxymethyl)benzoate is CC(C)(Cc1c(SC(C)(C)C)c2cc(OCc3ccccn3)ccc2n1Cc1ccccn1)OC(=O)c1cccc(CO[N+](=O)[O-])c1.

What is the InChIKey of [1-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-(pyridin-2-ylmethyl)indol-2-yl]-2-methylpropan-2-yl] 3-(nitrooxymethyl)benzoate?

The InChIKey is GLZFYVZUVLHBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O6S/c1-35(2,3)47-33-30-20-29(44-24-28-14-7-9-18-38-28)15-16-31(30)39(22-27-13-6-8-17-37-27)32(33)21-36(4,5)46-34(41)26-12-10-11-25(19-26)23-45-40(42)43/h6-20H,21-24H2,1-5H3.

What are the key properties of [1-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-(pyridin-2-ylmethyl)indol-2-yl]-2-methylpropan-2-yl] 3-(nitrooxymethyl)benzoate?

[1-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-(pyridin-2-ylmethyl)indol-2-yl]-2-methylpropan-2-yl] 3-(nitrooxymethyl)benzoate has a molecular weight of 654.79 g/mol, XLogP of 7.84, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-(pyridin-2-ylmethyl)indol-2-yl]-2-methylpropan-2-yl] 3-(nitrooxymethyl)benzoate is sourced from PubChem (CID 25154280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).