(2-hydroxy-3-nitrooxypropyl) 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate

C40H46N4O8S — CID 59237559

About (2-hydroxy-3-nitrooxypropyl) 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate

(2-hydroxy-3-nitrooxypropyl) 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate (PubChem CID 59237559) has the molecular formula C40H46N4O8S and a molecular weight of 742.90 g/mol. Its IUPAC name is (2-hydroxy-3-nitrooxypropyl) 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: (2-hydroxy-3-nitrooxypropyl) 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
• PubChem CID: 59237559
• Molecular Formula: C40H46N4O8S
• Molecular Weight: 742.90 g/mol
• Exact Mass: 742.30
• IUPAC Name: (2-hydroxy-3-nitrooxypropyl) 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
• SMILES: CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)OCC(O)CO[N+](=O)[O-])c(SC(C)(C)C)c4cc(OCc5ccccn5)ccc43)cc2)cn1
• InChI: InChI=1S/C40H46N4O8S/c1-7-49-36-18-15-29(22-42-36)28-13-11-27(12-14-28)23-43-34-17-16-32(50-24-30-10-8-9-19-41-30)20-33(34)37(53-39(2,3)4)35(43)21-40(5,6)38(46)51-25-31(45)26-52-44(47)48/h8-20,22,31,45H,7,21,23-26H2,1-6H3
• InChIKey: ASCFKPVUMJYNHG-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 148.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.90
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 (2-hydroxy-3-nitrooxypropyl) 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate?

The IUPAC name of (2-hydroxy-3-nitrooxypropyl) 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate (CID 59237559) is (2-hydroxy-3-nitrooxypropyl) 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate.

What is the SMILES notation for (2-hydroxy-3-nitrooxypropyl) 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate?

The canonical SMILES for (2-hydroxy-3-nitrooxypropyl) 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate is CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)OCC(O)CO[N+](=O)[O-])c(SC(C)(C)C)c4cc(OCc5ccccn5)ccc43)cc2)cn1.

What is the InChIKey of (2-hydroxy-3-nitrooxypropyl) 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate?

The InChIKey is ASCFKPVUMJYNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N4O8S/c1-7-49-36-18-15-29(22-42-36)28-13-11-27(12-14-28)23-43-34-17-16-32(50-24-30-10-8-9-19-41-30)20-33(34)37(53-39(2,3)4)35(43)21-40(5,6)38(46)51-25-31(45)26-52-44(47)48/h8-20,22,31,45H,7,21,23-26H2,1-6H3.

What are the key properties of (2-hydroxy-3-nitrooxypropyl) 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate?

(2-hydroxy-3-nitrooxypropyl) 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate has a molecular weight of 742.90 g/mol, XLogP of 7.70, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2-hydroxy-3-nitrooxypropyl) 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 59237559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).