3-(2-aminophenyl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide

C26H28F3N5O4 — CID 10280070

About 3-(2-aminophenyl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide

3-(2-aminophenyl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide (PubChem CID 10280070) has the molecular formula C26H28F3N5O4 and a molecular weight of 531.54 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide.

Molecular Properties

• Compound Name: 3-(2-aminophenyl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide
• PubChem CID: 10280070
• Molecular Formula: C26H28F3N5O4
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.21
• IUPAC Name: 3-(2-aminophenyl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide
• SMILES: CCC(=O)NC(Cc1ccccc1N)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)C(F)(F)F
• InChI: InChI=1S/C26H28F3N5O4/c1-2-22(35)34-21(11-15-7-3-5-9-18(15)30)25(38)32-14-23(36)33-20(24(37)26(27,28)29)12-16-13-31-19-10-6-4-8-17(16)19/h3-10,13,20-21,31H,2,11-12,14,30H2,1H3,(H,32,38)(H,33,36)(H,34,35)
• InChIKey: GRVFGDXBLGOFKW-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 146.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide?

The IUPAC name of 3-(2-aminophenyl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide (CID 10280070) is 3-(2-aminophenyl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide.

What is the SMILES notation for 3-(2-aminophenyl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide?

The canonical SMILES for 3-(2-aminophenyl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide is CCC(=O)NC(Cc1ccccc1N)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)C(F)(F)F.

What is the InChIKey of 3-(2-aminophenyl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide?

The InChIKey is GRVFGDXBLGOFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O4/c1-2-22(35)34-21(11-15-7-3-5-9-18(15)30)25(38)32-14-23(36)33-20(24(37)26(27,28)29)12-16-13-31-19-10-6-4-8-17(16)19/h3-10,13,20-21,31H,2,11-12,14,30H2,1H3,(H,32,38)(H,33,36)(H,34,35).

What are the key properties of 3-(2-aminophenyl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide?

3-(2-aminophenyl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide has a molecular weight of 531.54 g/mol, XLogP of 2.16, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-aminophenyl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide is sourced from PubChem (CID 10280070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).