5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid

C₂₀H₂₂N₂O₅ — CID 120821821

About 5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid

5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid (PubChem CID 120821821) has the molecular formula C₂₀H₂₂N₂O₅ and a molecular weight of 370.41 g/mol. Its IUPAC name is 5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid
• PubChem CID: 120821821
• Molecular Formula: C₂₀H₂₂N₂O₅
• Molecular Weight: 370.41 g/mol
• Exact Mass: 370.15
• IUPAC Name: 5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid
• SMILES: CCc1oc(C(=O)NCCCC(=O)N2CCc3ccccc32)cc1C(=O)O
• InChI: InChI=1S/C20H22N2O5/c1-2-16-14(20(25)26)12-17(27-16)19(24)21-10-5-8-18(23)22-11-9-13-6-3-4-7-15(13)22/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,21,24)(H,25,26)
• InChIKey: BZJXTKMHOVZXMH-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 99.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.41
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid?

The IUPAC name of 5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid (CID 120821821) is 5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid.

What is the SMILES notation for 5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid?

The canonical SMILES for 5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid is CCc1oc(C(=O)NCCCC(=O)N2CCc3ccccc32)cc1C(=O)O.

What is the InChIKey of 5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid?

The InChIKey is BZJXTKMHOVZXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-2-16-14(20(25)26)12-17(27-16)19(24)21-10-5-8-18(23)22-11-9-13-6-3-4-7-15(13)22/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,21,24)(H,25,26).

What are the key properties of 5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid?

5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid is sourced from PubChem (CID 120821821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 120821821 — identifiers, structure, computed properties (public domain)

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