ethyl 2-[4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate

C26H24FN3O3 — CID 18833262

About ethyl 2-[4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate

ethyl 2-[4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate (PubChem CID 18833262) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is ethyl 2-[4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 2-[4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate
• PubChem CID: 18833262
• Molecular Formula: C26H24FN3O3
• Molecular Weight: 445.49 g/mol
• Exact Mass: 445.18
• IUPAC Name: ethyl 2-[4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate
• SMILES: CCOC(=O)c1ccccc1NC(=O)CCCc1c(-c2ccccn2)[nH]c2ccc(F)cc12
• InChI: InChI=1S/C26H24FN3O3/c1-2-33-26(32)19-8-3-4-10-21(19)29-24(31)12-7-9-18-20-16-17(27)13-14-22(20)30-25(18)23-11-5-6-15-28-23/h3-6,8,10-11,13-16,30H,2,7,9,12H2,1H3,(H,29,31)
• InChIKey: ALAQQGSFEYGWIB-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.49
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate?

The IUPAC name of ethyl 2-[4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate (CID 18833262) is ethyl 2-[4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate.

What is the SMILES notation for ethyl 2-[4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate?

The canonical SMILES for ethyl 2-[4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)CCCc1c(-c2ccccn2)[nH]c2ccc(F)cc12.

What is the InChIKey of ethyl 2-[4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate?

The InChIKey is ALAQQGSFEYGWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-2-33-26(32)19-8-3-4-10-21(19)29-24(31)12-7-9-18-20-16-17(27)13-14-22(20)30-25(18)23-11-5-6-15-28-23/h3-6,8,10-11,13-16,30H,2,7,9,12H2,1H3,(H,29,31).

What are the key properties of ethyl 2-[4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate?

ethyl 2-[4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate has a molecular weight of 445.49 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate is sourced from PubChem (CID 18833262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).