ethyl 4-[3-(1-benzyl-6-isocyanoindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate

C31H25F3N2O4 — CID 59417800

About ethyl 4-[3-(1-benzyl-6-isocyanoindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate

ethyl 4-[3-(1-benzyl-6-isocyanoindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate (PubChem CID 59417800) has the molecular formula C31H25F3N2O4 and a molecular weight of 546.55 g/mol. Its IUPAC name is ethyl 4-[3-(1-benzyl-6-isocyanoindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-(1-benzyl-6-isocyanoindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate
• PubChem CID: 59417800
• Molecular Formula: C31H25F3N2O4
• Molecular Weight: 546.55 g/mol
• Exact Mass: 546.18
• IUPAC Name: ethyl 4-[3-(1-benzyl-6-isocyanoindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate
• SMILES: [C-]#[N+]c1ccc2c(C(C#Cc3ccc(C(=O)OCC)cc3)(OCOC)C(F)(F)F)cn(Cc3ccccc3)c2c1
• InChI: InChI=1S/C31H25F3N2O4/c1-4-39-29(37)24-12-10-22(11-13-24)16-17-30(31(32,33)34,40-21-38-3)27-20-36(19-23-8-6-5-7-9-23)28-18-25(35-2)14-15-26(27)28/h5-15,18,20H,4,19,21H2,1,3H3
• InChIKey: FIDJBOMVPVYHAX-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 54.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1-benzyl-6-isocyanoindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate?

The IUPAC name of ethyl 4-[3-(1-benzyl-6-isocyanoindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate (CID 59417800) is ethyl 4-[3-(1-benzyl-6-isocyanoindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate.

What is the SMILES notation for ethyl 4-[3-(1-benzyl-6-isocyanoindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate?

The canonical SMILES for ethyl 4-[3-(1-benzyl-6-isocyanoindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate is [C-]#[N+]c1ccc2c(C(C#Cc3ccc(C(=O)OCC)cc3)(OCOC)C(F)(F)F)cn(Cc3ccccc3)c2c1.

What is the InChIKey of ethyl 4-[3-(1-benzyl-6-isocyanoindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate?

The InChIKey is FIDJBOMVPVYHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N2O4/c1-4-39-29(37)24-12-10-22(11-13-24)16-17-30(31(32,33)34,40-21-38-3)27-20-36(19-23-8-6-5-7-9-23)28-18-25(35-2)14-15-26(27)28/h5-15,18,20H,4,19,21H2,1,3H3.

What are the key properties of ethyl 4-[3-(1-benzyl-6-isocyanoindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate?

ethyl 4-[3-(1-benzyl-6-isocyanoindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate has a molecular weight of 546.55 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-(1-benzyl-6-isocyanoindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate is sourced from PubChem (CID 59417800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).