3-[2-(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide

C32H37F3N6O4 — CID 10232893

About 3-[2-(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide

3-[2-(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide (PubChem CID 10232893) has the molecular formula C32H37F3N6O4 and a molecular weight of 626.68 g/mol. Its IUPAC name is 3-[2-(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-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-(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide
• PubChem CID: 10232893
• Molecular Formula: C32H37F3N6O4
• Molecular Weight: 626.68 g/mol
• Exact Mass: 626.28
• IUPAC Name: 3-[2-(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-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(Cc1ccccc1/C(=N/C)N1CCCC1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)C(F)(F)F
• InChI: InChI=1S/C32H37F3N6O4/c1-3-27(42)40-26(16-20-10-4-5-12-23(20)30(36-2)41-14-8-9-15-41)31(45)38-19-28(43)39-25(29(44)32(33,34)35)17-21-18-37-24-13-7-6-11-22(21)24/h4-7,10-13,18,25-26,37H,3,8-9,14-17,19H2,1-2H3,(H,38,45)(H,39,43)(H,40,42)/b36-30-
• InChIKey: RDKBQRODBIHYLB-BBTNWVSFSA-N
• XLogP: 3.05
• TPSA: 135.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.68
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-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-(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide (CID 10232893) is 3-[2-(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-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-(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-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-(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-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(Cc1ccccc1/C(=N/C)N1CCCC1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)C(F)(F)F.

What is the InChIKey of 3-[2-(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-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 RDKBQRODBIHYLB-BBTNWVSFSA-N. The full InChI is InChI=1S/C32H37F3N6O4/c1-3-27(42)40-26(16-20-10-4-5-12-23(20)30(36-2)41-14-8-9-15-41)31(45)38-19-28(43)39-25(29(44)32(33,34)35)17-21-18-37-24-13-7-6-11-22(21)24/h4-7,10-13,18,25-26,37H,3,8-9,14-17,19H2,1-2H3,(H,38,45)(H,39,43)(H,40,42)/b36-30-.

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

3-[2-(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-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 626.68 g/mol, XLogP of 3.05, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-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 10232893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).