[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C22H17ClN2O5 — CID 55367436

About [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 55367436) has the molecular formula C22H17ClN2O5 and a molecular weight of 424.84 g/mol. Its IUPAC name is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

• Compound Name: [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
• PubChem CID: 55367436
• Molecular Formula: C22H17ClN2O5
• Molecular Weight: 424.84 g/mol
• Exact Mass: 424.08
• IUPAC Name: [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
• SMILES: N#CCCn1cc(C(=O)COC(=O)c2cc(Cl)c3c(c2)OCCO3)c2ccccc21
• InChI: InChI=1S/C22H17ClN2O5/c23-17-10-14(11-20-21(17)29-9-8-28-20)22(27)30-13-19(26)16-12-25(7-3-6-24)18-5-2-1-4-15(16)18/h1-2,4-5,10-12H,3,7-9,13H2
• InChIKey: FDYBIZYEXICTLT-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 90.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.84
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?

The IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 55367436) is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

What is the SMILES notation for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?

The canonical SMILES for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is N#CCCn1cc(C(=O)COC(=O)c2cc(Cl)c3c(c2)OCCO3)c2ccccc21.

What is the InChIKey of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?

The InChIKey is FDYBIZYEXICTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O5/c23-17-10-14(11-20-21(17)29-9-8-28-20)22(27)30-13-19(26)16-12-25(7-3-6-24)18-5-2-1-4-15(16)18/h1-2,4-5,10-12H,3,7-9,13H2.

What are the key properties of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 424.84 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 55367436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).