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

C30H26FN3O3 — CID 18847392

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

ethyl 4-[4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanoylamino]benzoate (PubChem CID 18847392) has the molecular formula C30H26FN3O3 and a molecular weight of 495.55 g/mol. Its IUPAC name is ethyl 4-[4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanoylamino]benzoate
• PubChem CID: 18847392
• Molecular Formula: C30H26FN3O3
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.20
• IUPAC Name: ethyl 4-[4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanoylamino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CCCc2c(-c3ccc4ccccc4n3)[nH]c3ccc(F)cc23)cc1
• InChI: InChI=1S/C30H26FN3O3/c1-2-37-30(36)20-10-14-22(15-11-20)32-28(35)9-5-7-23-24-18-21(31)13-17-26(24)34-29(23)27-16-12-19-6-3-4-8-25(19)33-27/h3-4,6,8,10-18,34H,2,5,7,9H2,1H3,(H,32,35)
• InChIKey: GEUWOAZPWVRLJX-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	6.66
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 4-[4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanoylamino]benzoate?

The IUPAC name of ethyl 4-[4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanoylamino]benzoate (CID 18847392) is ethyl 4-[4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanoylamino]benzoate.

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

The canonical SMILES for ethyl 4-[4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCCc2c(-c3ccc4ccccc4n3)[nH]c3ccc(F)cc23)cc1.

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

The InChIKey is GEUWOAZPWVRLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O3/c1-2-37-30(36)20-10-14-22(15-11-20)32-28(35)9-5-7-23-24-18-21(31)13-17-26(24)34-29(23)27-16-12-19-6-3-4-8-25(19)33-27/h3-4,6,8,10-18,34H,2,5,7,9H2,1H3,(H,32,35).

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

ethyl 4-[4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanoylamino]benzoate has a molecular weight of 495.55 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanoylamino]benzoate is sourced from PubChem (CID 18847392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).