5,6-dimethoxy-1-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid

C27H33N3O10 — CID 11307498

About 5,6-dimethoxy-1-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid

5,6-dimethoxy-1-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 11307498) has the molecular formula C27H33N3O10 and a molecular weight of 559.57 g/mol. Its IUPAC name is 5,6-dimethoxy-1-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5,6-dimethoxy-1-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid
• PubChem CID: 11307498
• Molecular Formula: C27H33N3O10
• Molecular Weight: 559.57 g/mol
• Exact Mass: 559.22
• IUPAC Name: 5,6-dimethoxy-1-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid
• SMILES: COc1cc2c(cc1OC)N(C(=O)C(C)NC(CCc1ccccc1)C(=O)OCCCO[N+](=O)[O-])C(C(=O)O)C2
• InChI: InChI=1S/C27H33N3O10/c1-17(25(31)29-21-16-24(38-3)23(37-2)15-19(21)14-22(29)26(32)33)28-20(11-10-18-8-5-4-6-9-18)27(34)39-12-7-13-40-30(35)36/h4-6,8-9,15-17,20,22,28H,7,10-14H2,1-3H3,(H,32,33)
• InChIKey: PGTYZAWOCSYZCU-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 166.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.57
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 5,6-dimethoxy-1-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid?

The IUPAC name of 5,6-dimethoxy-1-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid (CID 11307498) is 5,6-dimethoxy-1-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid.

What is the SMILES notation for 5,6-dimethoxy-1-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid?

The canonical SMILES for 5,6-dimethoxy-1-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid is COc1cc2c(cc1OC)N(C(=O)C(C)NC(CCc1ccccc1)C(=O)OCCCO[N+](=O)[O-])C(C(=O)O)C2.

What is the InChIKey of 5,6-dimethoxy-1-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid?

The InChIKey is PGTYZAWOCSYZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O10/c1-17(25(31)29-21-16-24(38-3)23(37-2)15-19(21)14-22(29)26(32)33)28-20(11-10-18-8-5-4-6-9-18)27(34)39-12-7-13-40-30(35)36/h4-6,8-9,15-17,20,22,28H,7,10-14H2,1-3H3,(H,32,33).

What are the key properties of 5,6-dimethoxy-1-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid?

5,6-dimethoxy-1-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 559.57 g/mol, XLogP of 2.17, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dimethoxy-1-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 11307498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).