2-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyldisulfanyl]ethyl nitrate

C23H24ClN3O6S2 — CID 54577978

About 2-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyldisulfanyl]ethyl nitrate

2-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyldisulfanyl]ethyl nitrate (PubChem CID 54577978) has the molecular formula C23H24ClN3O6S2 and a molecular weight of 538.05 g/mol. Its IUPAC name is 2-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyldisulfanyl]ethyl nitrate.

Molecular Properties

• Compound Name: 2-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyldisulfanyl]ethyl nitrate
• PubChem CID: 54577978
• Molecular Formula: C23H24ClN3O6S2
• Molecular Weight: 538.05 g/mol
• Exact Mass: 537.08
• IUPAC Name: 2-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyldisulfanyl]ethyl nitrate
• SMILES: COc1ccc2c(c1)c(CC(=O)NCCSSCCO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C23H24ClN3O6S2/c1-15-19(14-22(28)25-9-11-34-35-12-10-33-27(30)31)20-13-18(32-2)7-8-21(20)26(15)23(29)16-3-5-17(24)6-4-16/h3-8,13H,9-12,14H2,1-2H3,(H,25,28)
• InChIKey: NPANDVXZTYFZKZ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 112.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.05
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'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-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyldisulfanyl]ethyl nitrate?

The IUPAC name of 2-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyldisulfanyl]ethyl nitrate (CID 54577978) is 2-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyldisulfanyl]ethyl nitrate.

What is the SMILES notation for 2-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyldisulfanyl]ethyl nitrate?

The canonical SMILES for 2-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyldisulfanyl]ethyl nitrate is COc1ccc2c(c1)c(CC(=O)NCCSSCCO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 2-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyldisulfanyl]ethyl nitrate?

The InChIKey is NPANDVXZTYFZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O6S2/c1-15-19(14-22(28)25-9-11-34-35-12-10-33-27(30)31)20-13-18(32-2)7-8-21(20)26(15)23(29)16-3-5-17(24)6-4-16/h3-8,13H,9-12,14H2,1-2H3,(H,25,28).

What are the key properties of 2-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyldisulfanyl]ethyl nitrate?

2-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyldisulfanyl]ethyl nitrate has a molecular weight of 538.05 g/mol, XLogP of 4.55, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyldisulfanyl]ethyl nitrate is sourced from PubChem (CID 54577978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).