N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(2-hydroxy-5-phenylphenyl)ethynyl]-2-(trifluoromethoxy)benzamide

C34H27F3N2O4 — CID 25185638

About N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(2-hydroxy-5-phenylphenyl)ethynyl]-2-(trifluoromethoxy)benzamide

N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(2-hydroxy-5-phenylphenyl)ethynyl]-2-(trifluoromethoxy)benzamide (PubChem CID 25185638) has the molecular formula C34H27F3N2O4 and a molecular weight of 584.59 g/mol. Its IUPAC name is N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(2-hydroxy-5-phenylphenyl)ethynyl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(2-hydroxy-5-phenylphenyl)ethynyl]-2-(trifluoromethoxy)benzamide
• PubChem CID: 25185638
• Molecular Formula: C34H27F3N2O4
• Molecular Weight: 584.59 g/mol
• Exact Mass: 584.19
• IUPAC Name: N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(2-hydroxy-5-phenylphenyl)ethynyl]-2-(trifluoromethoxy)benzamide
• SMILES: CC(CO)(Cc1c[nH]c2ccccc12)NC(=O)c1cc(C#Cc2cc(-c3ccccc3)ccc2O)ccc1OC(F)(F)F
• InChI: InChI=1S/C34H27F3N2O4/c1-33(21-40,19-26-20-38-29-10-6-5-9-27(26)29)39-32(42)28-17-22(12-16-31(28)43-34(35,36)37)11-13-25-18-24(14-15-30(25)41)23-7-3-2-4-8-23/h2-10,12,14-18,20,38,40-41H,19,21H2,1H3,(H,39,42)
• InChIKey: JUOQRQXUQMJJRC-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 94.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.59
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(2-hydroxy-5-phenylphenyl)ethynyl]-2-(trifluoromethoxy)benzamide?

The IUPAC name of N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(2-hydroxy-5-phenylphenyl)ethynyl]-2-(trifluoromethoxy)benzamide (CID 25185638) is N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(2-hydroxy-5-phenylphenyl)ethynyl]-2-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(2-hydroxy-5-phenylphenyl)ethynyl]-2-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(2-hydroxy-5-phenylphenyl)ethynyl]-2-(trifluoromethoxy)benzamide is CC(CO)(Cc1c[nH]c2ccccc12)NC(=O)c1cc(C#Cc2cc(-c3ccccc3)ccc2O)ccc1OC(F)(F)F.

What is the InChIKey of N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(2-hydroxy-5-phenylphenyl)ethynyl]-2-(trifluoromethoxy)benzamide?

The InChIKey is JUOQRQXUQMJJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F3N2O4/c1-33(21-40,19-26-20-38-29-10-6-5-9-27(26)29)39-32(42)28-17-22(12-16-31(28)43-34(35,36)37)11-13-25-18-24(14-15-30(25)41)23-7-3-2-4-8-23/h2-10,12,14-18,20,38,40-41H,19,21H2,1H3,(H,39,42).

What are the key properties of N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(2-hydroxy-5-phenylphenyl)ethynyl]-2-(trifluoromethoxy)benzamide?

N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(2-hydroxy-5-phenylphenyl)ethynyl]-2-(trifluoromethoxy)benzamide has a molecular weight of 584.59 g/mol, XLogP of 6.56, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(2-hydroxy-5-phenylphenyl)ethynyl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 25185638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).