[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

C22H21NO5 — CID 7550857

About [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 7550857) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
• PubChem CID: 7550857
• Molecular Formula: C22H21NO5
• Molecular Weight: 379.41 g/mol
• Exact Mass: 379.14
• IUPAC Name: [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
• SMILES: COCc1c(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)oc2ccccc12
• InChI: InChI=1S/C22H21NO5/c1-26-12-18-17-7-2-3-8-19(17)28-21(18)22(25)27-13-20(24)23-16-10-9-14-5-4-6-15(14)11-16/h2-3,7-11H,4-6,12-13H2,1H3,(H,23,24)
• InChIKey: RMQJAHAWKLXWMC-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 77.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.41
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?

The IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (CID 7550857) is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?

The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is COCc1c(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)oc2ccccc12.

What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?

The InChIKey is RMQJAHAWKLXWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-26-12-18-17-7-2-3-8-19(17)28-21(18)22(25)27-13-20(24)23-16-10-9-14-5-4-6-15(14)11-16/h2-3,7-11H,4-6,12-13H2,1H3,(H,23,24).

What are the key properties of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 379.41 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7550857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).