ethyl 4-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]benzoate

C28H21F3N2O5 — CID 59417957

About ethyl 4-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]benzoate

ethyl 4-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]benzoate (PubChem CID 59417957) has the molecular formula C28H21F3N2O5 and a molecular weight of 522.48 g/mol. Its IUPAC name is ethyl 4-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]benzoate
• PubChem CID: 59417957
• Molecular Formula: C28H21F3N2O5
• Molecular Weight: 522.48 g/mol
• Exact Mass: 522.14
• IUPAC Name: ethyl 4-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]benzoate
• SMILES: CCOC(=O)c1ccc(C#CC(O)(c2cn(Cc3ccccc3)c3cc([N+](=O)[O-])ccc23)C(F)(F)F)cc1
• InChI: InChI=1S/C28H21F3N2O5/c1-2-38-26(34)21-10-8-19(9-11-21)14-15-27(35,28(29,30)31)24-18-32(17-20-6-4-3-5-7-20)25-16-22(33(36)37)12-13-23(24)25/h3-13,16,18,35H,2,17H2,1H3
• InChIKey: QGQCGUYBUWKCDN-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 94.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.48
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]benzoate?

The IUPAC name of ethyl 4-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]benzoate (CID 59417957) is ethyl 4-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]benzoate.

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

The canonical SMILES for ethyl 4-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]benzoate is CCOC(=O)c1ccc(C#CC(O)(c2cn(Cc3ccccc3)c3cc([N+](=O)[O-])ccc23)C(F)(F)F)cc1.

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

The InChIKey is QGQCGUYBUWKCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N2O5/c1-2-38-26(34)21-10-8-19(9-11-21)14-15-27(35,28(29,30)31)24-18-32(17-20-6-4-3-5-7-20)25-16-22(33(36)37)12-13-23(24)25/h3-13,16,18,35H,2,17H2,1H3.

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

ethyl 4-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]benzoate has a molecular weight of 522.48 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]benzoate is sourced from PubChem (CID 59417957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).