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

C29H23F3N2O5 — CID 71030921

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

5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-2-(trifluoromethoxy)benzamide (PubChem CID 71030921) has the molecular formula C29H23F3N2O5 and a molecular weight of 536.51 g/mol. Its IUPAC name is 5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: 5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-2-(trifluoromethoxy)benzamide
• PubChem CID: 71030921
• Molecular Formula: C29H23F3N2O5
• Molecular Weight: 536.51 g/mol
• Exact Mass: 536.16
• IUPAC Name: 5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-2-(trifluoromethoxy)benzamide
• SMILES: C[C@](CO)(Cc1c[nH]c2ccccc12)NC(=O)c1cc(C#Cc2ccc3c(c2)OCO3)ccc1OC(F)(F)F
• InChI: InChI=1S/C29H23F3N2O5/c1-28(16-35,14-20-15-33-23-5-3-2-4-21(20)23)34-27(36)22-12-18(8-10-24(22)39-29(30,31)32)6-7-19-9-11-25-26(13-19)38-17-37-25/h2-5,8-13,15,33,35H,14,16-17H2,1H3,(H,34,36)/t28-/m1/s1
• InChIKey: JDPIOWWQBXATRZ-MUUNZHRXSA-N
• XLogP: 4.92
• TPSA: 92.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.51
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-2-(trifluoromethoxy)benzamide (CID 71030921) is 5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-2-(trifluoromethoxy)benzamide.

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

The canonical SMILES for 5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-2-(trifluoromethoxy)benzamide is C[C@](CO)(Cc1c[nH]c2ccccc12)NC(=O)c1cc(C#Cc2ccc3c(c2)OCO3)ccc1OC(F)(F)F.

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

The InChIKey is JDPIOWWQBXATRZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H23F3N2O5/c1-28(16-35,14-20-15-33-23-5-3-2-4-21(20)23)34-27(36)22-12-18(8-10-24(22)39-29(30,31)32)6-7-19-9-11-25-26(13-19)38-17-37-25/h2-5,8-13,15,33,35H,14,16-17H2,1H3,(H,34,36)/t28-/m1/s1.

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

5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-2-(trifluoromethoxy)benzamide has a molecular weight of 536.51 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 71030921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).