2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide

C32H32FN3O4 — CID 3190751

About 2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide

2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide (PubChem CID 3190751) has the molecular formula C32H32FN3O4 and a molecular weight of 541.62 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
• PubChem CID: 3190751
• Molecular Formula: C32H32FN3O4
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.24
• IUPAC Name: 2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
• SMILES: O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C32H32FN3O4/c33-24-13-11-22(12-14-24)31(32(38)35-25-6-2-1-3-7-25)36(19-21-10-15-28-29(16-21)40-20-39-28)30(37)17-23-18-34-27-9-5-4-8-26(23)27/h4-5,8-16,18,25,31,34H,1-3,6-7,17,19-20H2,(H,35,38)
• InChIKey: BCLDAKDYXLEJMY-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide (CID 3190751) is 2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide is O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1c[nH]c2ccccc12.

What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide?

The InChIKey is BCLDAKDYXLEJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O4/c33-24-13-11-22(12-14-24)31(32(38)35-25-6-2-1-3-7-25)36(19-21-10-15-28-29(16-21)40-20-39-28)30(37)17-23-18-34-27-9-5-4-8-26(23)27/h4-5,8-16,18,25,31,34H,1-3,6-7,17,19-20H2,(H,35,38).

What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide?

2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide has a molecular weight of 541.62 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3190751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).