5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-[2-(1H-indol-3-yl)ethyl]-2-propan-2-yloxybenzamide

C29H26N2O4 — CID 71090469

About 5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-[2-(1H-indol-3-yl)ethyl]-2-propan-2-yloxybenzamide

5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-[2-(1H-indol-3-yl)ethyl]-2-propan-2-yloxybenzamide (PubChem CID 71090469) has the molecular formula C29H26N2O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is 5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-[2-(1H-indol-3-yl)ethyl]-2-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-[2-(1H-indol-3-yl)ethyl]-2-propan-2-yloxybenzamide
• PubChem CID: 71090469
• Molecular Formula: C29H26N2O4
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.19
• IUPAC Name: 5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-[2-(1H-indol-3-yl)ethyl]-2-propan-2-yloxybenzamide
• SMILES: CC(C)Oc1ccc(C#Cc2ccc3c(c2)OCO3)cc1C(=O)NCCc1c[nH]c2ccccc12
• InChI: InChI=1S/C29H26N2O4/c1-19(2)35-26-11-9-20(7-8-21-10-12-27-28(16-21)34-18-33-27)15-24(26)29(32)30-14-13-22-17-31-25-6-4-3-5-23(22)25/h3-6,9-12,15-17,19,31H,13-14,18H2,1-2H3,(H,30,32)
• InChIKey: CEUIDNSRCVOTTP-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 72.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
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 5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-[2-(1H-indol-3-yl)ethyl]-2-propan-2-yloxybenzamide?

The IUPAC name of 5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-[2-(1H-indol-3-yl)ethyl]-2-propan-2-yloxybenzamide (CID 71090469) is 5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-[2-(1H-indol-3-yl)ethyl]-2-propan-2-yloxybenzamide.

What is the SMILES notation for 5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-[2-(1H-indol-3-yl)ethyl]-2-propan-2-yloxybenzamide?

The canonical SMILES for 5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-[2-(1H-indol-3-yl)ethyl]-2-propan-2-yloxybenzamide is CC(C)Oc1ccc(C#Cc2ccc3c(c2)OCO3)cc1C(=O)NCCc1c[nH]c2ccccc12.

What is the InChIKey of 5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-[2-(1H-indol-3-yl)ethyl]-2-propan-2-yloxybenzamide?

The InChIKey is CEUIDNSRCVOTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4/c1-19(2)35-26-11-9-20(7-8-21-10-12-27-28(16-21)34-18-33-27)15-24(26)29(32)30-14-13-22-17-31-25-6-4-3-5-23(22)25/h3-6,9-12,15-17,19,31H,13-14,18H2,1-2H3,(H,30,32).

What are the key properties of 5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-[2-(1H-indol-3-yl)ethyl]-2-propan-2-yloxybenzamide?

5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-[2-(1H-indol-3-yl)ethyl]-2-propan-2-yloxybenzamide has a molecular weight of 466.54 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-[2-(1H-indol-3-yl)ethyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 71090469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).