[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate

C27H29N3O7S — CID 16560875

About [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate (PubChem CID 16560875) has the molecular formula C27H29N3O7S and a molecular weight of 539.61 g/mol. Its IUPAC name is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate.

Molecular Properties

• Compound Name: [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
• PubChem CID: 16560875
• Molecular Formula: C27H29N3O7S
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.17
• IUPAC Name: [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
• SMILES: N#CCCn1cc(C(=O)COC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc21
• InChI: InChI=1S/C27H29N3O7S/c28-12-6-14-30-18-22(21-7-3-4-8-23(21)30)24(31)19-37-27(32)9-2-1-5-13-29-38(33,34)20-10-11-25-26(17-20)36-16-15-35-25/h3-4,7-8,10-11,17-18,29H,1-2,5-6,9,13-16,19H2
• InChIKey: WTMIIAPMOQYTKZ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 136.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate?

The IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate (CID 16560875) is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate.

What is the SMILES notation for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate?

The canonical SMILES for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate is N#CCCn1cc(C(=O)COC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc21.

What is the InChIKey of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate?

The InChIKey is WTMIIAPMOQYTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O7S/c28-12-6-14-30-18-22(21-7-3-4-8-23(21)30)24(31)19-37-27(32)9-2-1-5-13-29-38(33,34)20-10-11-25-26(17-20)36-16-15-35-25/h3-4,7-8,10-11,17-18,29H,1-2,5-6,9,13-16,19H2.

What are the key properties of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate?

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate has a molecular weight of 539.61 g/mol, XLogP of 3.59, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate is sourced from PubChem (CID 16560875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).