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

C29H25F3N2O4 — CID 25185917

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

N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(3-methoxyphenyl)ethynyl]-2-(trifluoromethoxy)benzamide (PubChem CID 25185917) has the molecular formula C29H25F3N2O4 and a molecular weight of 522.52 g/mol. Its IUPAC name is N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(3-methoxyphenyl)ethynyl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(3-methoxyphenyl)ethynyl]-2-(trifluoromethoxy)benzamide
• PubChem CID: 25185917
• Molecular Formula: C29H25F3N2O4
• Molecular Weight: 522.52 g/mol
• Exact Mass: 522.18
• IUPAC Name: N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(3-methoxyphenyl)ethynyl]-2-(trifluoromethoxy)benzamide
• SMILES: COc1cccc(C#Cc2ccc(OC(F)(F)F)c(C(=O)NC(C)(CO)Cc3c[nH]c4ccccc34)c2)c1
• InChI: InChI=1S/C29H25F3N2O4/c1-28(18-35,16-21-17-33-25-9-4-3-8-23(21)25)34-27(36)24-15-20(12-13-26(24)38-29(30,31)32)11-10-19-6-5-7-22(14-19)37-2/h3-9,12-15,17,33,35H,16,18H2,1-2H3,(H,34,36)
• InChIKey: NZEQWOONNGOWIW-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 83.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.52
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
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-(3-methoxyphenyl)ethynyl]-2-(trifluoromethoxy)benzamide?

The IUPAC name of N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(3-methoxyphenyl)ethynyl]-2-(trifluoromethoxy)benzamide (CID 25185917) is N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(3-methoxyphenyl)ethynyl]-2-(trifluoromethoxy)benzamide.

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

The canonical SMILES for N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(3-methoxyphenyl)ethynyl]-2-(trifluoromethoxy)benzamide is COc1cccc(C#Cc2ccc(OC(F)(F)F)c(C(=O)NC(C)(CO)Cc3c[nH]c4ccccc34)c2)c1.

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

The InChIKey is NZEQWOONNGOWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N2O4/c1-28(18-35,16-21-17-33-25-9-4-3-8-23(21)25)34-27(36)24-15-20(12-13-26(24)38-29(30,31)32)11-10-19-6-5-7-22(14-19)37-2/h3-9,12-15,17,33,35H,16,18H2,1-2H3,(H,34,36).

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

N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(3-methoxyphenyl)ethynyl]-2-(trifluoromethoxy)benzamide has a molecular weight of 522.52 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 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-(3-methoxyphenyl)ethynyl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 25185917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).